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COMGENEX-ZINC00319698

 MMsINC code: MMs01121601
Type: Tautomer
Formula: C18H14ClN3S
SMILES:   ClC=1C=Cc2n(C=1)c(NCc1ccccc1)c(n2)-c1sccc1
InChI:   InChI=1/C18H14ClN3S/c19-14-8-9-16-21-17(15-7-4-10-23-15)18(22(16)12-14)20-11-13-5-2-1-3-6-13/h1-10,12,20H,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.85 g/mol  logS: -5.3399  SlogP: 5.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085452  Sterimol/B1: 3.59818  Sterimol/B2: 3.7546  Sterimol/B3: 6.62721
  Sterimol/B4: 7.82564  Sterimol/L: 13.9333 
 
 Surface and Volume Properties
  Accessible surface: 580.455  Positive charged surface: 252.248  Negative charged surface: 328.208  Volume: 307.375
  Hydrophobic surface: 551.865  Hydrophilic surface: 28.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs01121600
COMGENEX-ZINC00319698