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ENAMINE-ZINC06846293

 MMsINC code: MMs01703921
Type: Neutral
Formula: C19H17N5O2S
SMILES:   s1c2c(nc1C(N(C(=O)CN1N=Nc3c(cccc3)C1=O)C)C)cccc2
InChI:   InChI=1/C19H17N5O2S/c1-12(18-20-15-9-5-6-10-16(15)27-18)23(2)17(25)11-24-19(26)13-7-3-4-8-14(13)21-22-24/h3-10,12H,11H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=104.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.444 g/mol  logS: -4.43334  SlogP: 4.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730347  Sterimol/B1: 2.18921  Sterimol/B2: 2.37358  Sterimol/B3: 5.01831
  Sterimol/B4: 8.30778  Sterimol/L: 17.7199 
 
 Surface and Volume Properties
  Accessible surface: 623.321  Positive charged surface: 337.521  Negative charged surface: 285.801  Volume: 341.875
  Hydrophobic surface: 522.274  Hydrophilic surface: 101.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.