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OTAVA-ZINC05414381

 MMsINC code: MMs02596975
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2N=CN(CC(OCCCC)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C20H21N3O4S/c1-3-4-10-27-15(24)11-23-12-21-19-16(20(23)26)13(2)17(28-19)18(25)22-14-8-6-5-7-9-14/h5-9,12H,3-4,10-11H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=67.9755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.6825  SlogP: 3.76772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244006  Sterimol/B1: 2.95811  Sterimol/B2: 3.19465  Sterimol/B3: 4.21713
  Sterimol/B4: 6.41505  Sterimol/L: 23.0329 
 
 Surface and Volume Properties
  Accessible surface: 687.477  Positive charged surface: 423.759  Negative charged surface: 263.719  Volume: 366.625
  Hydrophobic surface: 533.654  Hydrophilic surface: 153.823
 
 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.