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ENAMINE-ZINC03405302

 MMsINC code: MMs01422348
Type: Neutral
Formula: C20H17N3O2S2
SMILES:   S1CC(N2C1(CCC2=O)c1sccc1)C(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C20H17N3O2S2/c24-18-8-9-20(17-7-3-11-26-17)23(18)16(12-27-20)19(25)22-15-6-1-5-14-13(15)4-2-10-21-14/h1-7,10-11,16H,8-9,12H2,(H,22,25)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -5.24587  SlogP: 4.1371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743609  Sterimol/B1: 2.60616  Sterimol/B2: 3.73603  Sterimol/B3: 4.90639
  Sterimol/B4: 7.41192  Sterimol/L: 15.9381 
 
 Surface and Volume Properties
  Accessible surface: 601.631  Positive charged surface: 339.093  Negative charged surface: 257.042  Volume: 349
  Hydrophobic surface: 504.748  Hydrophilic surface: 96.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.