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PUBCHEM-ZINC06074154

 MMsINC code: MMs03526844
Type: Neutral
Formula: C25H22ClN5O2S
SMILES:   Clc1cc(NCc2nnc(SCC(=O)Nc3ccc(cc3)C(=O)C)n2-c2ccccc2)ccc1
InChI:   InChI=1/C25H22ClN5O2S/c1-17(32)18-10-12-20(13-11-18)28-24(33)16-34-25-30-29-23(31(25)22-8-3-2-4-9-22)15-27-21-7-5-6-19(26)14-21/h2-14,27H,15-16H2,1H3,(H,28,33)

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Potential Energy
Epot(MMFF94)=135.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.003 g/mol  logS: -7.76356  SlogP: 5.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358255  Sterimol/B1: 3.90399  Sterimol/B2: 4.07163  Sterimol/B3: 4.18423
  Sterimol/B4: 6.56349  Sterimol/L: 24.6748 
 
 Surface and Volume Properties
  Accessible surface: 795.949  Positive charged surface: 406.391  Negative charged surface: 389.558  Volume: 450.5
  Hydrophobic surface: 628.172  Hydrophilic surface: 167.777
 
 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.