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OTAVA-ZINC01980241

 MMsINC code: MMs02576004
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1c2N=CN(C(C(=O)C)C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C17H16N2O2S/c1-10(11(2)20)19-9-18-16-15(17(19)21)14(12(3)22-16)13-7-5-4-6-8-13/h4-10H,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.35244  SlogP: 3.81662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111312  Sterimol/B1: 3.3711  Sterimol/B2: 3.5008  Sterimol/B3: 4.03286
  Sterimol/B4: 7.49481  Sterimol/L: 13.2027 
 
 Surface and Volume Properties
  Accessible surface: 535.961  Positive charged surface: 294.322  Negative charged surface: 241.639  Volume: 291
  Hydrophobic surface: 436.29  Hydrophilic surface: 99.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.