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IBS-ZINC04815363

 MMsINC code: MMs01897979
Type: Neutral
Formula: C17H13Cl2NO2S2
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\1/SC(=S)N(C(C)C)C/1=O
InChI:   InChI=1/C17H13Cl2NO2S2/c1-9(2)20-16(21)15(24-17(20)23)8-11-4-6-14(22-11)12-7-10(18)3-5-13(12)19/h3-9H,1-2H3/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.334 g/mol  logS: -8.5077  SlogP: 5.863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722082  Sterimol/B1: 2.47866  Sterimol/B2: 4.5048  Sterimol/B3: 4.79059
  Sterimol/B4: 7.22872  Sterimol/L: 15.1682 
 
 Surface and Volume Properties
  Accessible surface: 588.95  Positive charged surface: 233.421  Negative charged surface: 355.529  Volume: 330.375
  Hydrophobic surface: 435.2  Hydrophilic surface: 153.75
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.