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ENAMINE-ZINC03404158

 MMsINC code: MMs01421609
Type: Neutral
Formula: C19H23N3O2S
SMILES:   S(CC(=O)c1cc(n(CCOC)c1C)C)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H23N3O2S/c1-12-5-6-16-17(9-12)21-19(20-16)25-11-18(23)15-10-13(2)22(14(15)3)7-8-24-4/h5-6,9-10H,7-8,11H2,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -5.10754  SlogP: 4.17746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260096  Sterimol/B1: 2.27503  Sterimol/B2: 3.26486  Sterimol/B3: 3.48333
  Sterimol/B4: 7.16689  Sterimol/L: 20.7615 
 
 Surface and Volume Properties
  Accessible surface: 663.83  Positive charged surface: 436.017  Negative charged surface: 227.813  Volume: 348.875
  Hydrophobic surface: 530.276  Hydrophilic surface: 133.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.