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ENAMINE-ZINC04063931

 MMsINC code: MMs01531029
Type: Neutral
Formula: C19H18N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N(C(C)C)c1ccccc1)cccc2
InChI:   InChI=1/C19H18N4OS2/c1-13(2)22(14-8-4-3-5-9-14)17(24)12-25-18-20-21-19-23(18)15-10-6-7-11-16(15)26-19/h3-11,13H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -7.07504  SlogP: 4.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228375  Sterimol/B1: 2.38201  Sterimol/B2: 3.25384  Sterimol/B3: 4.83214
  Sterimol/B4: 7.40498  Sterimol/L: 18.2253 
 
 Surface and Volume Properties
  Accessible surface: 614.348  Positive charged surface: 298.176  Negative charged surface: 316.171  Volume: 346.75
  Hydrophobic surface: 461.711  Hydrophilic surface: 152.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.