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ENAMINE-ZINC05704557

 MMsINC code: MMs01636606
Type: Neutral
Formula: C20H19N3O2S2
SMILES:   s1c2c(nc1\C=C\C(=O)N(CC(=O)Nc1ccccc1SC)C)cccc2
InChI:   InChI=1/C20H19N3O2S2/c1-23(13-18(24)21-14-7-3-5-9-16(14)26-2)20(25)12-11-19-22-15-8-4-6-10-17(15)27-19/h3-12H,13H2,1-2H3,(H,21,24)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -5.4656  SlogP: 4.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345248  Sterimol/B1: 2.51091  Sterimol/B2: 2.87056  Sterimol/B3: 4.85502
  Sterimol/B4: 7.49153  Sterimol/L: 21.6147 
 
 Surface and Volume Properties
  Accessible surface: 680.285  Positive charged surface: 375.297  Negative charged surface: 304.988  Volume: 368.625
  Hydrophobic surface: 549.876  Hydrophilic surface: 130.409
 
 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.