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PUBCHEM-ZINC00692300

 MMsINC code: MMs02729235
Type: Neutral
Formula: C15H14Cl2N2O2S
SMILES:   Clc1cc(NC(=O)N2CCSC2c2oc(cc2)C)ccc1Cl
InChI:   InChI=1/C15H14Cl2N2O2S/c1-9-2-5-13(21-9)14-19(6-7-22-14)15(20)18-10-3-4-11(16)12(17)8-10/h2-5,8,14H,6-7H2,1H3,(H,18,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.261 g/mol  logS: -5.64509  SlogP: 5.26982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185352  Sterimol/B1: 2.31263  Sterimol/B2: 2.47375  Sterimol/B3: 6.42235
  Sterimol/B4: 8.69777  Sterimol/L: 14.2513 
 
 Surface and Volume Properties
  Accessible surface: 581.245  Positive charged surface: 284.753  Negative charged surface: 296.493  Volume: 302.625
  Hydrophobic surface: 510.258  Hydrophilic surface: 70.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.