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ENAMINE-ZINC00957773

 MMsINC code: MMs01236857
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCCC3)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C19H19N3O2S/c1-13-16(14-7-3-2-4-8-14)17-18(25-13)20-12-22(19(17)24)11-15(23)21-9-5-6-10-21/h2-4,7-8,12H,5-6,9-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.30548  SlogP: 3.46152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684479  Sterimol/B1: 2.75664  Sterimol/B2: 4.13462  Sterimol/B3: 4.15988
  Sterimol/B4: 7.23241  Sterimol/L: 15.8455 
 
 Surface and Volume Properties
  Accessible surface: 599.055  Positive charged surface: 383.72  Negative charged surface: 215.336  Volume: 333.125
  Hydrophobic surface: 511.642  Hydrophilic surface: 87.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.