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OTAVA-ZINC01939731

 MMsINC code: MMs02571214
Type: Neutral
Formula: C21H21N3O4S
SMILES:   s1c2CCCCc2c2c1N=C(N(CC(=O)Nc1ccccc1)C2=O)C(OCC)=O
InChI:   InChI=1/C21H21N3O4S/c1-2-28-21(27)18-23-19-17(14-10-6-7-11-15(14)29-19)20(26)24(18)12-16(25)22-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=95.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.87109  SlogP: 3.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763845  Sterimol/B1: 2.07014  Sterimol/B2: 3.05235  Sterimol/B3: 4.70893
  Sterimol/B4: 11.3796  Sterimol/L: 17.5035 
 
 Surface and Volume Properties
  Accessible surface: 676.206  Positive charged surface: 439.253  Negative charged surface: 236.953  Volume: 372.25
  Hydrophobic surface: 552.55  Hydrophilic surface: 123.656
 
 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.