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PUBCHEM-ZINC02802223

 MMsINC code: MMs02930742
Type: Neutral
Formula: C14H14N4O3S
SMILES:   s1cccc1-c1onc(c1)C(=O)N(Cc1nonc1C)CC
InChI:   InChI=1/C14H14N4O3S/c1-3-18(8-11-9(2)15-21-17-11)14(19)10-7-12(20-16-10)13-5-4-6-22-13/h4-7H,3,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.357 g/mol  logS: -3.44261  SlogP: 3.02322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524781  Sterimol/B1: 2.40369  Sterimol/B2: 2.42933  Sterimol/B3: 4.64938
  Sterimol/B4: 8.00713  Sterimol/L: 15.6537 
 
 Surface and Volume Properties
  Accessible surface: 535.013  Positive charged surface: 297.612  Negative charged surface: 237.401  Volume: 279.625
  Hydrophobic surface: 398.858  Hydrophilic surface: 136.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.