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PUBCHEM-ZINC06379909

 MMsINC code: MMs03693279
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1ccc(NC(=O)CSC=2NC(=O)C=C(N=2)C)cc1C(OCCC)=O
InChI:   InChI=1/C17H18ClN3O4S/c1-3-6-25-16(24)12-8-11(4-5-13(12)18)20-15(23)9-26-17-19-10(2)7-14(22)21-17/h4-5,7-8H,3,6,9H2,1-2H3,(H,20,23)(H,19,21,22)

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Potential Energy
Epot(MMFF94)=47.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -5.66203  SlogP: 2.9681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256751  Sterimol/B1: 2.48027  Sterimol/B2: 3.19006  Sterimol/B3: 3.61635
  Sterimol/B4: 10.6023  Sterimol/L: 17.0816 
 
 Surface and Volume Properties
  Accessible surface: 675.784  Positive charged surface: 397.445  Negative charged surface: 278.339  Volume: 345.5
  Hydrophobic surface: 457.429  Hydrophilic surface: 218.355
 
 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.