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CHEMBRIDGE-ZINC01056661

 MMsINC code: MMs00655063
Type: Neutral
Formula: C15H14Cl2N2O3S
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)C(OC)=O)cc(Cl)cc2
InChI:   InChI=1/C15H14Cl2N2O3S/c1-22-15(21)19-6-4-18(5-7-19)14(20)13-12(17)10-3-2-9(16)8-11(10)23-13/h2-3,8H,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.26 g/mol  logS: -4.83919  SlogP: 3.7323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525166  Sterimol/B1: 2.6489  Sterimol/B2: 3.09212  Sterimol/B3: 3.98533
  Sterimol/B4: 7.03395  Sterimol/L: 16.7643 
 
 Surface and Volume Properties
  Accessible surface: 572.258  Positive charged surface: 314.05  Negative charged surface: 252.916  Volume: 305.625
  Hydrophobic surface: 509.091  Hydrophilic surface: 63.167
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.