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CHEMDIV-ZINC02909473

 MMsINC code: MMs00889193
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccc(OCC)cc2)c1NCc1cccnc1
InChI:   InChI=1/C23H25N3O2S/c1-2-28-18-11-9-17(10-12-18)26-22(27)21-19-7-3-4-8-20(19)29-23(21)25-15-16-6-5-13-24-14-16/h5-6,9-14,25H,2-4,7-8,15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.0925  SlogP: 5.55134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675881  Sterimol/B1: 2.81043  Sterimol/B2: 4.40131  Sterimol/B3: 4.41808
  Sterimol/B4: 10.0876  Sterimol/L: 17.5916 
 
 Surface and Volume Properties
  Accessible surface: 715.042  Positive charged surface: 496.718  Negative charged surface: 218.323  Volume: 394.75
  Hydrophobic surface: 624.584  Hydrophilic surface: 90.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.