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ENAMINE-ZINC05414266

 MMsINC code: MMs01610338
Type: Neutral
Formula: C17H16ClN3S
SMILES:   Clc1ccc(cc1)C1=NN(C)/C(/SC1)=N\Cc1ccccc1
InChI:   InChI=1/C17H16ClN3S/c1-21-17(19-11-13-5-3-2-4-6-13)22-12-16(20-21)14-7-9-15(18)10-8-14/h2-10H,11-12H2,1H3/b19-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.855 g/mol  logS: -5.7567  SlogP: 4.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460051  Sterimol/B1: 2.20709  Sterimol/B2: 3.83613  Sterimol/B3: 3.84905
  Sterimol/B4: 6.36155  Sterimol/L: 19.0053 
 
 Surface and Volume Properties
  Accessible surface: 575.699  Positive charged surface: 317.98  Negative charged surface: 257.719  Volume: 308.625
  Hydrophobic surface: 518.964  Hydrophilic surface: 56.735
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.