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IFLAB-ZINC01269272

 MMsINC code: MMs01984001
Type: Neutral
Formula: C14H7Cl2NO2S2
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C/1\SC(=O)NC\1=S
InChI:   InChI=1/C14H7Cl2NO2S2/c15-7-1-3-10(16)9(5-7)11-4-2-8(19-11)6-12-13(20)17-14(18)21-12/h1-6H,(H,17,18,20)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.253 g/mol  logS: -7.95927  SlogP: 5.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11243  Sterimol/B1: 3.02842  Sterimol/B2: 4.58448  Sterimol/B3: 4.58831
  Sterimol/B4: 6.29576  Sterimol/L: 14.7794 
 
 Surface and Volume Properties
  Accessible surface: 523.239  Positive charged surface: 179.106  Negative charged surface: 344.133  Volume: 278.25
  Hydrophobic surface: 347.065  Hydrophilic surface: 176.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.