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ENAMINE-ZINC01462131

 MMsINC code: MMs01240541
Type: Neutral
Formula: C17H13Cl2NO2S2
SMILES:   Clc1c(cccc1Cl)-c1oc(cc1)\C=C/1\SC(=S)N(CCC)C\1=O
InChI:   InChI=1/C17H13Cl2NO2S2/c1-2-8-20-16(21)14(24-17(20)23)9-10-6-7-13(22-10)11-4-3-5-12(18)15(11)19/h3-7,9H,2,8H2,1H3/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.334 g/mol  logS: -8.38226  SlogP: 5.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415524  Sterimol/B1: 3.58453  Sterimol/B2: 3.90128  Sterimol/B3: 4.74883
  Sterimol/B4: 6.06948  Sterimol/L: 17.9969 
 
 Surface and Volume Properties
  Accessible surface: 608.444  Positive charged surface: 264.215  Negative charged surface: 344.229  Volume: 333.375
  Hydrophobic surface: 457.55  Hydrophilic surface: 150.894
 
 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.