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ASINEX-ZINC00790776

 MMsINC code: MMs00164816
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1ccccc1OCC)C2=O)C
InChI:   InChI=1/C21H23N3O3S/c1-3-27-16-7-5-4-6-15(16)23-18(25)11-24-12-22-20-19(21(24)26)14-9-8-13(2)10-17(14)28-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=80.557 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: 0.0443413  Sterimol/B1: 2.73149  Sterimol/B2: 2.98455  Sterimol/B3: 5.41305
  Sterimol/B4: 6.93047  Sterimol/L: 20.1044 
 
 Surface and Volume Properties
  Accessible surface: 670.583  Positive charged surface: 451.886  Negative charged surface: 218.696  Volume: 370.5
  Hydrophobic surface: 523.214  Hydrophilic surface: 147.369
 
 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.