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OTAVA-ZINC06142582

 MMsINC code: MMs02605468
Type: Neutral
Formula: C22H15Cl2NO2S2
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\1/SC(=S)N(CCc2ccccc2)C/1=O
InChI:   InChI=1/C22H15Cl2NO2S2/c23-15-6-8-18(24)17(12-15)19-9-7-16(27-19)13-20-21(26)25(22(28)29-20)11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2/b20-13+

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Potential Energy
Epot(MMFF94)=86.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.405 g/mol  logS: -9.68265  SlogP: 6.69727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410434  Sterimol/B1: 2.8308  Sterimol/B2: 3.81941  Sterimol/B3: 3.92293
  Sterimol/B4: 9.39453  Sterimol/L: 16.3571 
 
 Surface and Volume Properties
  Accessible surface: 656.85  Positive charged surface: 259.864  Negative charged surface: 396.986  Volume: 392.5
  Hydrophobic surface: 536.553  Hydrophilic surface: 120.297
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.