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CHEMBRIDGE-ZINC02886407

 MMsINC code: MMs00735965
Type: Neutral
Formula: C25H22ClN5O2S
SMILES:   Clc1ccc(cc1)C(=O)NCc1nnc(SCCC(=O)Nc2ccccc2)n1-c1ccccc1
InChI:   InChI=1/C25H22ClN5O2S/c26-19-13-11-18(12-14-19)24(33)27-17-22-29-30-25(31(22)21-9-5-2-6-10-21)34-16-15-23(32)28-20-7-3-1-4-8-20/h1-14H,15-17H2,(H,27,33)(H,28,32)

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Potential Energy
Epot(MMFF94)=106.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.003 g/mol  logS: -7.68288  SlogP: 5.238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543248  Sterimol/B1: 4.16315  Sterimol/B2: 4.21587  Sterimol/B3: 4.93126
  Sterimol/B4: 8.9888  Sterimol/L: 22.827 
 
 Surface and Volume Properties
  Accessible surface: 805.424  Positive charged surface: 408.563  Negative charged surface: 396.862  Volume: 447.5
  Hydrophobic surface: 649.382  Hydrophilic surface: 156.042
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.