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IFLAB-ZINC02711700

 MMsINC code: MMs01998825
Type: Neutral
Formula: C11H12Cl2N2O2S2
SMILES:   Clc1cc(ccc1Cl)CSC1=NCCN1S(=O)(=O)C
InChI:   InChI=1/C11H12Cl2N2O2S2/c1-19(16,17)15-5-4-14-11(15)18-7-8-2-3-9(12)10(13)6-8/h2-3,6H,4-5,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.267 g/mol  logS: -4.40814  SlogP: 3.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101121  Sterimol/B1: 2.48878  Sterimol/B2: 3.34496  Sterimol/B3: 4.77976
  Sterimol/B4: 7.15549  Sterimol/L: 14.8372 
 
 Surface and Volume Properties
  Accessible surface: 524.094  Positive charged surface: 253.24  Negative charged surface: 270.854  Volume: 268.625
  Hydrophobic surface: 425.9  Hydrophilic surface: 98.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.