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ENAMINE-ZINC03242043

 MMsINC code: MMs01325369
Type: Neutral
Formula: C20H23N3OS
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C20H23N3OS/c1-14-8-11-17-18(12-14)23-20(22-17)25-13-19(24)21-15(2)9-10-16-6-4-3-5-7-16/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -6.43256  SlogP: 4.10089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354329  Sterimol/B1: 2.89147  Sterimol/B2: 3.21362  Sterimol/B3: 3.96425
  Sterimol/B4: 8.01641  Sterimol/L: 19.7814 
 
 Surface and Volume Properties
  Accessible surface: 675.424  Positive charged surface: 406.66  Negative charged surface: 268.764  Volume: 351.75
  Hydrophobic surface: 531.905  Hydrophilic surface: 143.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.