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PUBCHEM-ZINC06582013

 MMsINC code: MMs03807934
Type: Neutral
Formula: C16H11Cl2NOS
SMILES:   Clc1cc2c(cc1Cl)C(=O)N1CCSC12c1ccccc1
InChI:   InChI=1/C16H11Cl2NOS/c17-13-8-11-12(9-14(13)18)16(10-4-2-1-3-5-10)19(15(11)20)6-7-21-16/h1-5,8-9H,6-7H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.242 g/mol  logS: -5.98058  SlogP: 4.7086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296586  Sterimol/B1: 2.67769  Sterimol/B2: 3.4216  Sterimol/B3: 5.04857
  Sterimol/B4: 7.30075  Sterimol/L: 12.9668 
 
 Surface and Volume Properties
  Accessible surface: 507.635  Positive charged surface: 220.81  Negative charged surface: 286.825  Volume: 282.875
  Hydrophobic surface: 439.241  Hydrophilic surface: 68.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.