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CHEMBRIDGE-ZINC04978101

 MMsINC code: MMs00816915
Type: Neutral
Formula: C14H11NOS2
SMILES:   s1c2c(nc1S(=O)Cc1ccccc1)cccc2
InChI:   InChI=1/C14H11NOS2/c16-18(10-11-6-2-1-3-7-11)14-15-12-8-4-5-9-13(12)17-14/h1-9H,10H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=67.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -4.7298  SlogP: 3.8705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180538  Sterimol/B1: 2.58864  Sterimol/B2: 3.41395  Sterimol/B3: 3.76843
  Sterimol/B4: 4.13357  Sterimol/L: 16.4044 
 
 Surface and Volume Properties
  Accessible surface: 490.488  Positive charged surface: 253.368  Negative charged surface: 237.12  Volume: 246.375
  Hydrophobic surface: 420.362  Hydrophilic surface: 70.126
 
 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.