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ENAMINE-ZINC03404750

 MMsINC code: MMs01421991
Type: Neutral
Formula: C16H12N4O3S
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(cc(c1)C(=O)N)C(=O)N
InChI:   InChI=1/C16H12N4O3S/c17-14(21)9-3-10(15(18)22)5-11(4-9)20-16(23)8-1-2-12-13(6-8)24-7-19-12/h1-7H,(H2,17,21)(H2,18,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.363 g/mol  logS: -4.54422  SlogP: 1.7464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136502  Sterimol/B1: 2.25396  Sterimol/B2: 3.62  Sterimol/B3: 3.9895
  Sterimol/B4: 6.37887  Sterimol/L: 17.4981 
 
 Surface and Volume Properties
  Accessible surface: 554.973  Positive charged surface: 301.517  Negative charged surface: 253.456  Volume: 289.25
  Hydrophobic surface: 254.594  Hydrophilic surface: 300.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.