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ENAMINE-ZINC05017541

 MMsINC code: MMs01575263
Type: Neutral
Formula: C19H16N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)Nc2c3c(ccc2)cccc3)C)[nH]n1
InChI:   InChI=1/C19H16N4OS2/c1-12(26-19-21-17(22-23-19)16-10-5-11-25-16)18(24)20-15-9-4-7-13-6-2-3-8-14(13)15/h2-12H,1H3,(H,20,24)(H,21,22,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=98.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -8.11625  SlogP: 4.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330775  Sterimol/B1: 2.02071  Sterimol/B2: 3.55926  Sterimol/B3: 4.81782
  Sterimol/B4: 6.27491  Sterimol/L: 18.9522 
 
 Surface and Volume Properties
  Accessible surface: 629.312  Positive charged surface: 313.122  Negative charged surface: 304.864  Volume: 342.875
  Hydrophobic surface: 477.318  Hydrophilic surface: 151.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.