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PUBCHEM-ZINC02812271

 MMsINC code: MMs02931654
Type: Neutral
Formula: C17H15Cl2N3O3S
SMILES:   Clc1cc(ccc1Cl)C(=O)NCCCNC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C17H15Cl2N3O3S/c18-13-7-6-11(10-14(13)19)17(23)21-9-3-8-20-16-12-4-1-2-5-15(12)26(24,25)22-16/h1-2,4-7,10H,3,8-9H2,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.297 g/mol  logS: -5.63805  SlogP: 2.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740987  Sterimol/B1: 3.06228  Sterimol/B2: 3.06887  Sterimol/B3: 3.23754
  Sterimol/B4: 6.80982  Sterimol/L: 20.5283 
 
 Surface and Volume Properties
  Accessible surface: 646.015  Positive charged surface: 280.579  Negative charged surface: 365.436  Volume: 339.625
  Hydrophobic surface: 488.254  Hydrophilic surface: 157.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.