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IBS-ZINC05310247

 MMsINC code: MMs01938097
Type: Neutral
Formula: C16H15ClN4O2S
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3cc(ccc3OC)C)nc2nc1
InChI:   InChI=1/C16H15ClN4O2S/c1-9-3-4-13(23-2)11(5-9)19-14(22)8-24-16-20-12-6-10(17)7-18-15(12)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.841 g/mol  logS: -6.66166  SlogP: 3.65912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111355  Sterimol/B1: 2.01259  Sterimol/B2: 2.37375  Sterimol/B3: 3.13526
  Sterimol/B4: 8.85043  Sterimol/L: 19.6887 
 
 Surface and Volume Properties
  Accessible surface: 612.138  Positive charged surface: 368.577  Negative charged surface: 243.561  Volume: 314.375
  Hydrophobic surface: 457.732  Hydrophilic surface: 154.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.