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ENAMINE-ZINC03508938

 MMsINC code: MMs01481529
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)NC1CC1)N(CC)C2=O)-c1ccccc1
InChI:   InChI=1/C19H19N3O2S2/c1-2-22-18(24)16-14(12-6-4-3-5-7-12)10-25-17(16)21-19(22)26-11-15(23)20-13-8-9-13/h3-7,10,13H,2,8-9,11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=54.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -6.57685  SlogP: 3.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249168  Sterimol/B1: 2.54057  Sterimol/B2: 2.69595  Sterimol/B3: 3.35803
  Sterimol/B4: 8.77089  Sterimol/L: 19.9205 
 
 Surface and Volume Properties
  Accessible surface: 655.29  Positive charged surface: 379.195  Negative charged surface: 276.094  Volume: 354.625
  Hydrophobic surface: 492.475  Hydrophilic surface: 162.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.