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CHEMBRIDGE-ZINC02865527

 MMsINC code: MMs00729327
Type: Neutral
Formula: C17H19ClN4O3S
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)NCC(OCC)=O)n1CC=C
InChI:   InChI=1/C17H19ClN4O3S/c1-3-9-22-16(12-7-5-6-8-13(12)18)20-21-17(22)26-11-14(23)19-10-15(24)25-4-2/h3,5-8H,1,4,9-11H2,2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.883 g/mol  logS: -6.32466  SlogP: 2.8223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.024104  Sterimol/B1: 3.51412  Sterimol/B2: 4.01734  Sterimol/B3: 4.49194
  Sterimol/B4: 4.865  Sterimol/L: 22.3618 
 
 Surface and Volume Properties
  Accessible surface: 672.692  Positive charged surface: 387.726  Negative charged surface: 284.966  Volume: 354
  Hydrophobic surface: 441.064  Hydrophilic surface: 231.628
 
 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.