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CHEMDIV-ZINC02452471

 MMsINC code: MMs00875859
Type: Neutral
Formula: C22H18ClN3OS
SMILES:   Clc1ccc(Oc2ccc(Nc3nc(nc4sc5CCCc5c34)C)cc2)cc1
InChI:   InChI=1/C22H18ClN3OS/c1-13-24-21(20-18-3-2-4-19(18)28-22(20)25-13)26-15-7-11-17(12-8-15)27-16-9-5-14(23)6-10-16/h5-12H,2-4H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=113.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.925 g/mol  logS: -7.56713  SlogP: 6.67766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466806  Sterimol/B1: 2.3648  Sterimol/B2: 3.11176  Sterimol/B3: 4.76603
  Sterimol/B4: 8.68769  Sterimol/L: 18.7768 
 
 Surface and Volume Properties
  Accessible surface: 658.28  Positive charged surface: 359.356  Negative charged surface: 293.217  Volume: 370.625
  Hydrophobic surface: 612.548  Hydrophilic surface: 45.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.