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NCID-ZINC05615160

 MMsINC code: MMs02480581
Type: Neutral
Formula: C36H36N4O2S2
SMILES:   S1c2c(C(=O)c3c1cccc3)c(NCCCN1CCN(CC1)CCCNc1c3c(Sc4c(cccc4)C3
=O)ccc1)ccc2
InChI:   InChI=1/C36H36N4O2S2/c41-35-25-9-1-3-13-29(25)43-31-15-5-11-27(33(31)35)37-17-7-19-39-21-23-40(24-22-39)20-8-18-38-28-12-6-16-32-34(28)36(42)26-10-2-4-14-30(26)44-32/h1-6,9-16,37-38H,7-8,17-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 620.842 g/mol  logS: -8.47402  SlogP: 6.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565188  Sterimol/B1: 2.18037  Sterimol/B2: 2.80481  Sterimol/B3: 7.79867
  Sterimol/B4: 11.0211  Sterimol/L: 25.1026 
 
 Surface and Volume Properties
  Accessible surface: 986.508  Positive charged surface: 632.676  Negative charged surface: 353.832  Volume: 591.375
  Hydrophobic surface: 845.098  Hydrophilic surface: 141.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02480582
NCID-ZINC05615160