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ENAMINE-ZINC03537477

 MMsINC code: MMs01496899
Type: Neutral
Formula: C21H17N5O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(=O)C)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C21H17N5O2S/c1-14(27)15-6-5-7-16(10-15)25-19(28)12-29-21-18-11-24-26(20(18)22-13-23-21)17-8-3-2-4-9-17/h2-11,13H,12H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.466 g/mol  logS: -6.69419  SlogP: 3.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00801694  Sterimol/B1: 2.52772  Sterimol/B2: 2.61504  Sterimol/B3: 3.19126
  Sterimol/B4: 6.91912  Sterimol/L: 22.0037 
 
 Surface and Volume Properties
  Accessible surface: 682.989  Positive charged surface: 406.406  Negative charged surface: 271.222  Volume: 368.25
  Hydrophobic surface: 508.585  Hydrophilic surface: 174.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.