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CHEMBRIDGE-ZINC00756822

 MMsINC code: MMs00643953
Type: Neutral
Formula: C17H16ClN3O3S
SMILES:   Clc1cc(Nc2ncnc3sc(C(OCC)=O)c(c23)C)c(OC)cc1
InChI:   InChI=1/C17H16ClN3O3S/c1-4-24-17(22)14-9(2)13-15(19-8-20-16(13)25-14)21-11-7-10(18)5-6-12(11)23-3/h5-8H,4H2,1-3H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.852 g/mol  logS: -6.29125  SlogP: 4.58202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016988  Sterimol/B1: 2.88332  Sterimol/B2: 3.00568  Sterimol/B3: 5.35292
  Sterimol/B4: 6.25278  Sterimol/L: 18.0917 
 
 Surface and Volume Properties
  Accessible surface: 607.41  Positive charged surface: 359.835  Negative charged surface: 242.478  Volume: 324.875
  Hydrophobic surface: 483.415  Hydrophilic surface: 123.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.