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ENAMINE-ZINC02644894

 MMsINC code: MMs01271427
Type: Neutral
Formula: C18H12Cl2N2O3S
SMILES:   Clc1c(NC(=O)COC(=O)\C=C\c2sc3c(n2)cccc3)cccc1Cl
InChI:   InChI=1/C18H12Cl2N2O3S/c19-11-4-3-6-13(18(11)20)21-15(23)10-25-17(24)9-8-16-22-12-5-1-2-7-14(12)26-16/h1-9H,10H2,(H,21,23)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.277 g/mol  logS: -6.25437  SlogP: 4.7982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00706211  Sterimol/B1: 2.81241  Sterimol/B2: 3.36129  Sterimol/B3: 4.35945
  Sterimol/B4: 4.46109  Sterimol/L: 22.4667 
 
 Surface and Volume Properties
  Accessible surface: 657.55  Positive charged surface: 283.057  Negative charged surface: 374.493  Volume: 337.75
  Hydrophobic surface: 539.495  Hydrophilic surface: 118.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.