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IBS-ZINC02445473

 MMsINC code: MMs01866855
Type: Neutral
Formula: C14H13ClN2O4S2
SMILES:   Clc1sc(cc1)\C=C/1\SC(=O)N(CC(=O)N2CCOCC2)C\1=O
InChI:   InChI=1/C14H13ClN2O4S2/c15-11-2-1-9(22-11)7-10-13(19)17(14(20)23-10)8-12(18)16-3-5-21-6-4-16/h1-2,7H,3-6,8H2/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.853 g/mol  logS: -4.19495  SlogP: 2.2966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784896  Sterimol/B1: 3.34067  Sterimol/B2: 3.9492  Sterimol/B3: 5.82181
  Sterimol/B4: 5.91277  Sterimol/L: 14.9248 
 
 Surface and Volume Properties
  Accessible surface: 566.931  Positive charged surface: 294.302  Negative charged surface: 272.629  Volume: 299.5
  Hydrophobic surface: 420.916  Hydrophilic surface: 146.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.