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IFLAB-ZINC04941628

 MMsINC code: MMs02068791
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCc2ccc(cc2)C)C1
InChI:   InChI=1/C21H20N4O2S/c1-14-7-9-15(10-8-14)11-22-20(26)21(27)23-19-17-12-28-13-18(17)24-25(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=134.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.70729  SlogP: 3.98162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492145  Sterimol/B1: 3.11884  Sterimol/B2: 4.4168  Sterimol/B3: 6.14944
  Sterimol/B4: 6.46836  Sterimol/L: 18.6315 
 
 Surface and Volume Properties
  Accessible surface: 679.317  Positive charged surface: 387.487  Negative charged surface: 291.83  Volume: 368.875
  Hydrophobic surface: 517.998  Hydrophilic surface: 161.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.