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CHEMBRIDGE-ZINC02885047

 MMsINC code: MMs00735444
Type: Neutral
Formula: C19H22ClN5O4S
SMILES:   Clc1cc(NC(=O)CSc2nc(N)c(cn2)C(OCC)=O)ccc1N1CCOCC1
InChI:   InChI=1/C19H22ClN5O4S/c1-2-29-18(27)13-10-22-19(24-17(13)21)30-11-16(26)23-12-3-4-15(14(20)9-12)25-5-7-28-8-6-25/h3-4,9-10H,2,5-8,11H2,1H3,(H,23,26)(H2,21,22,24)

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Potential Energy
Epot(MMFF94)=138.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.935 g/mol  logS: -5.60157  SlogP: 2.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162719  Sterimol/B1: 2.31397  Sterimol/B2: 3.56377  Sterimol/B3: 3.85251
  Sterimol/B4: 7.98534  Sterimol/L: 23.1358 
 
 Surface and Volume Properties
  Accessible surface: 742.399  Positive charged surface: 513.571  Negative charged surface: 228.828  Volume: 393.25
  Hydrophobic surface: 493.554  Hydrophilic surface: 248.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.