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PUBCHEM-ZINC06015114

 MMsINC code: MMs03489529
Type: Neutral
Formula: C24H36N4O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCCN1CCOCC1)NCC(C)C
InChI:   InChI=1/C24H36N4O4S/c1-17(2)15-25-24(33)28(7-5-6-27-8-10-32-11-9-27)16-19-12-18-13-21(30-3)22(31-4)14-20(18)26-23(19)29/h12-14,17H,5-11,15-16H2,1-4H3,(H,25,33)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.642 g/mol  logS: -4.80881  SlogP: 2.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126856  Sterimol/B1: 2.40619  Sterimol/B2: 4.17805  Sterimol/B3: 6.4948
  Sterimol/B4: 11.0374  Sterimol/L: 16.7478 
 
 Surface and Volume Properties
  Accessible surface: 758.22  Positive charged surface: 594.371  Negative charged surface: 163.849  Volume: 463.75
  Hydrophobic surface: 589.696  Hydrophilic surface: 168.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03489530
PUBCHEM-ZINC06015114