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ENAMINE-ZINC03431330

 MMsINC code: MMs01437808
Type: Neutral
Formula: C17H13N7OS2
SMILES:   s1cc(c2c1N=C(N(CC#N)C2=O)CSc1nc([nH]n1)N)-c1ccccc1
InChI:   InChI=1/C17H13N7OS2/c18-6-7-24-12(9-27-17-21-16(19)22-23-17)20-14-13(15(24)25)11(8-26-14)10-4-2-1-3-5-10/h1-5,8H,7,9H2,(H3,19,21,22,23)

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Potential Energy
Epot(MMFF94)=60.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.471 g/mol  logS: -7.19282  SlogP: 2.91708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021548  Sterimol/B1: 2.81311  Sterimol/B2: 3.78401  Sterimol/B3: 4.70009
  Sterimol/B4: 6.31375  Sterimol/L: 19.5609 
 
 Surface and Volume Properties
  Accessible surface: 626.508  Positive charged surface: 330.261  Negative charged surface: 296.247  Volume: 338.875
  Hydrophobic surface: 316.794  Hydrophilic surface: 309.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.