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IFLAB-ZINC04315897

 MMsINC code: MMs02039812
Type: Neutral
Formula: C20H20N4O2S
SMILES:   S(CCNC(=O)C(=O)Nc1ccccc1C)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C20H20N4O2S/c1-14-7-5-6-10-16(14)23-19(26)18(25)21-11-12-27-20-22-13-17(24-20)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -6.33689  SlogP: 3.23212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00907421  Sterimol/B1: 2.24733  Sterimol/B2: 3.65755  Sterimol/B3: 4.32723
  Sterimol/B4: 6.78314  Sterimol/L: 20.7165 
 
 Surface and Volume Properties
  Accessible surface: 684.225  Positive charged surface: 396.339  Negative charged surface: 287.886  Volume: 360.75
  Hydrophobic surface: 494.947  Hydrophilic surface: 189.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.