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VITASM-ZINC04705497

 MMsINC code: MMs03959535
Type: Neutral
Formula: C21H18N4O2S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1ncc(n1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H18N4O2S/c1-15-12-19(24-27-15)23-20(26)14-28-21-22-13-18(16-8-4-2-5-9-16)25(21)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.467 g/mol  logS: -6.99272  SlogP: 4.56652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200397  Sterimol/B1: 3.38094  Sterimol/B2: 3.49403  Sterimol/B3: 5.2091
  Sterimol/B4: 6.0883  Sterimol/L: 20.5353 
 
 Surface and Volume Properties
  Accessible surface: 656.502  Positive charged surface: 373.027  Negative charged surface: 283.475  Volume: 361.125
  Hydrophobic surface: 528.165  Hydrophilic surface: 128.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.