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PUBCHEM-ZINC02772314

 MMsINC code: MMs02921688
Type: Neutral
Formula: C16H16Cl2N2O2S2
SMILES:   Clc1sc(cc1)C(=O)N1CC(N(CC1C)C(=O)c1sc(Cl)cc1)C
InChI:   InChI=1/C16H16Cl2N2O2S2/c1-9-7-20(16(22)12-4-6-14(18)24-12)10(2)8-19(9)15(21)11-3-5-13(17)23-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.354 g/mol  logS: -5.7672  SlogP: 4.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573273  Sterimol/B1: 1.99925  Sterimol/B2: 3.1174  Sterimol/B3: 3.40212
  Sterimol/B4: 7.75425  Sterimol/L: 17.349 
 
 Surface and Volume Properties
  Accessible surface: 588.503  Positive charged surface: 253.17  Negative charged surface: 335.332  Volume: 330.5
  Hydrophobic surface: 511.997  Hydrophilic surface: 76.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.