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PUBCHEM-ZINC06581720

 MMsINC code: MMs03807748
Type: Neutral
Formula: C13H13ClN2O4S
SMILES:   ClC=1C(=O)NC(=O)N(COCCO)C=1Sc1ccccc1
InChI:   InChI=1/C13H13ClN2O4S/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.776 g/mol  logS: -3.95399  SlogP: 1.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191028  Sterimol/B1: 3.14808  Sterimol/B2: 3.70698  Sterimol/B3: 5.77792
  Sterimol/B4: 7.04345  Sterimol/L: 13.1408 
 
 Surface and Volume Properties
  Accessible surface: 514.211  Positive charged surface: 280.169  Negative charged surface: 234.042  Volume: 271.25
  Hydrophobic surface: 325.004  Hydrophilic surface: 189.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.