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OTAVA-ZINC01961233

 MMsINC code: MMs02573246
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1ccc(OCC)cc1)C2=O)C
InChI:   InChI=1/C21H23N3O3S/c1-3-27-15-7-5-14(6-8-15)23-18(25)11-24-12-22-20-19(21(24)26)16-9-4-13(2)10-17(16)28-20/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,23,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.9248  SlogP: 4.02584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383345  Sterimol/B1: 2.31614  Sterimol/B2: 3.97374  Sterimol/B3: 4.11651
  Sterimol/B4: 7.69903  Sterimol/L: 20.9665 
 
 Surface and Volume Properties
  Accessible surface: 677.584  Positive charged surface: 452.097  Negative charged surface: 225.487  Volume: 372.375
  Hydrophobic surface: 522.223  Hydrophilic surface: 155.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.