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ENAMINE-ZINC02087642

 MMsINC code: MMs01247919
Type: Neutral
Formula: C21H15N3S2
SMILES:   S1c2c(-n3c1nnc3SC(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C21H15N3S2/c1-3-9-15(10-4-1)19(16-11-5-2-6-12-16)26-21-23-22-20-24(21)17-13-7-8-14-18(17)25-20/h1-14,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.504 g/mol  logS: -8.06598  SlogP: 5.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136987  Sterimol/B1: 2.25762  Sterimol/B2: 3.95744  Sterimol/B3: 4.68846
  Sterimol/B4: 8.94038  Sterimol/L: 15.0307 
 
 Surface and Volume Properties
  Accessible surface: 605.213  Positive charged surface: 286.525  Negative charged surface: 318.689  Volume: 346.75
  Hydrophobic surface: 533.448  Hydrophilic surface: 71.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.