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OTAVA-ZINC05414377

 MMsINC code: MMs02596973
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(CC(OCC(C)C)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C20H21N3O4S/c1-12(2)10-27-15(24)9-23-11-21-19-16(20(23)26)13(3)17(28-19)18(25)22-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=72.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.36905  SlogP: 3.62362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029477  Sterimol/B1: 2.28246  Sterimol/B2: 3.35084  Sterimol/B3: 5.10478
  Sterimol/B4: 6.18452  Sterimol/L: 22.0854 
 
 Surface and Volume Properties
  Accessible surface: 679.491  Positive charged surface: 412.356  Negative charged surface: 267.136  Volume: 364.625
  Hydrophobic surface: 509.776  Hydrophilic surface: 169.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.