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IBS-ZINC02444926

 MMsINC code: MMs01866732
Type: Neutral
Formula: C16H15ClN4OS
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3ccc(cc3C)C)nc2nc1
InChI:   InChI=1/C16H15ClN4OS/c1-9-3-4-12(10(2)5-9)19-14(22)8-23-16-20-13-6-11(17)7-18-15(13)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)=70.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.842 g/mol  logS: -6.77175  SlogP: 3.95894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107141  Sterimol/B1: 2.50866  Sterimol/B2: 2.77442  Sterimol/B3: 3.15785
  Sterimol/B4: 5.36169  Sterimol/L: 20.7056 
 
 Surface and Volume Properties
  Accessible surface: 603.864  Positive charged surface: 328.895  Negative charged surface: 274.969  Volume: 308.25
  Hydrophobic surface: 456.397  Hydrophilic surface: 147.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.