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CHEMBRIDGE-ZINC00608584

 MMsINC code: MMs00632970
Type: Neutral
Formula: C16H14ClN3S
SMILES:   Clc1ccc(cc1)C1=NNC(=S)N1C(C)c1ccccc1
InChI:   InChI=1/C16H14ClN3S/c1-11(12-5-3-2-4-6-12)20-15(18-19-16(20)21)13-7-9-14(17)10-8-13/h2-11H,1H3,(H,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=129.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.828 g/mol  logS: -5.89187  SlogP: 4.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343918  Sterimol/B1: 2.47675  Sterimol/B2: 5.09685  Sterimol/B3: 5.27203
  Sterimol/B4: 5.79452  Sterimol/L: 13.9112 
 
 Surface and Volume Properties
  Accessible surface: 501.433  Positive charged surface: 232.27  Negative charged surface: 269.162  Volume: 285.75
  Hydrophobic surface: 365.781  Hydrophilic surface: 135.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.