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ENAMINE-ZINC03191419

 MMsINC code: MMs01301325
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c2n(nc(c2cc1C(=O)N(C)C1CCS(=O)(=O)C1)C)-c1ccccc1
InChI:   InChI=1/C18H19N3O3S2/c1-12-15-10-16(17(22)20(2)14-8-9-26(23,24)11-14)25-18(15)21(19-12)13-6-4-3-5-7-13/h3-7,10,14H,8-9,11H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=136.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.77195  SlogP: 2.65452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452944  Sterimol/B1: 1.99492  Sterimol/B2: 3.45847  Sterimol/B3: 3.63229
  Sterimol/B4: 9.76906  Sterimol/L: 17.4278 
 
 Surface and Volume Properties
  Accessible surface: 618.162  Positive charged surface: 323.53  Negative charged surface: 289.327  Volume: 341
  Hydrophobic surface: 497.641  Hydrophilic surface: 120.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.