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CHEMSTAR-ZINC04109747

 MMsINC code: MMs01104007
Type: Neutral
Formula: C27H30N4O3S2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=S)NC(=O)c2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C27H30N4O3S2/c1-2-3-18-34-23-12-6-20(7-13-23)25(32)29-27(35)28-21-8-10-22(11-9-21)30-14-16-31(17-15-30)26(33)24-5-4-19-36-24/h4-13,19H,2-3,14-18H2,1H3,(H2,28,29,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=250.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.694 g/mol  logS: -7.63034  SlogP: 5.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270274  Sterimol/B1: 2.51372  Sterimol/B2: 4.65682  Sterimol/B3: 4.9206
  Sterimol/B4: 6.98699  Sterimol/L: 27.746 
 
 Surface and Volume Properties
  Accessible surface: 865.54  Positive charged surface: 528.26  Negative charged surface: 337.279  Volume: 487.375
  Hydrophobic surface: 677.749  Hydrophilic surface: 187.791
 
 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: no related molecules available.