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MAYBRIDGE-ZINC04300715

 MMsINC code: MMs02164002
Type: Neutral
Formula: C16H13N5O3S
SMILES:   s1cc(nc1N\C=C(\C#N)/C(OCC)=O)C=1C=C(C#N)C(=O)NC=1C
InChI:   InChI=1/C16H13N5O3S/c1-3-24-15(23)11(6-18)7-19-16-21-13(8-25-16)12-4-10(5-17)14(22)20-9(12)2/h4,7-8H,3H2,1-2H3,(H,19,21)(H,20,22)/b11-7+

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Potential Energy
Epot(MMFF94)=68.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.378 g/mol  logS: -3.97661  SlogP: 1.83637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00512168  Sterimol/B1: 2.41683  Sterimol/B2: 2.48172  Sterimol/B3: 4.41905
  Sterimol/B4: 4.73114  Sterimol/L: 20.7641 
 
 Surface and Volume Properties
  Accessible surface: 617.862  Positive charged surface: 321.015  Negative charged surface: 296.847  Volume: 312.5
  Hydrophobic surface: 315.961  Hydrophilic surface: 301.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.