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PUBCHEM-ZINC06003038

 MMsINC code: MMs03484717
Type: Neutral
Formula: C18H15Cl2NO2S2
SMILES:   Clc1cc(ccc1Cl)-c1oc(cc1)\C=C\1/SC(=S)N(C(CC)C)C/1=O
InChI:   InChI=1/C18H15Cl2NO2S2/c1-3-10(2)21-17(22)16(25-18(21)24)9-12-5-7-15(23-12)11-4-6-13(19)14(20)8-11/h4-10H,3H2,1-2H3/b16-9+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=94.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.361 g/mol  logS: -8.70947  SlogP: 6.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908834  Sterimol/B1: 2.26764  Sterimol/B2: 5.34687  Sterimol/B3: 6.0181
  Sterimol/B4: 6.64326  Sterimol/L: 16.7477 
 
 Surface and Volume Properties
  Accessible surface: 607.151  Positive charged surface: 237.33  Negative charged surface: 369.821  Volume: 347.875
  Hydrophobic surface: 460.431  Hydrophilic surface: 146.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.