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PUBCHEM-ZINC00692526

 MMsINC code: MMs02729285
Type: Neutral
Formula: C14H12Cl2N2O2S2
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)N1CCSC1c1cccnc1
InChI:   InChI=1/C14H12Cl2N2O2S2/c15-11-3-4-12(16)13(8-11)22(19,20)18-6-7-21-14(18)10-2-1-5-17-9-10/h1-5,8-9,14H,6-7H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.3 g/mol  logS: -4.29823  SlogP: 3.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21445  Sterimol/B1: 2.50973  Sterimol/B2: 2.89778  Sterimol/B3: 4.6923
  Sterimol/B4: 8.84799  Sterimol/L: 12.6706 
 
 Surface and Volume Properties
  Accessible surface: 491.689  Positive charged surface: 226.335  Negative charged surface: 265.354  Volume: 297.625
  Hydrophobic surface: 390.489  Hydrophilic surface: 101.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.