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IFLAB-ZINC04341933

 MMsINC code: MMs02045426
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3C)c2NC(=O)C2CC(=O)N(C2)c2ccccc2)C1
InChI:   InChI=1/C23H22N4O2S/c1-15-7-5-6-10-20(15)27-22(18-13-30-14-19(18)25-27)24-23(29)16-11-21(28)26(12-16)17-8-3-2-4-9-17/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=140.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -5.13105  SlogP: 4.45192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889738  Sterimol/B1: 4.12092  Sterimol/B2: 4.2902  Sterimol/B3: 6.00458
  Sterimol/B4: 6.84136  Sterimol/L: 17.0983 
 
 Surface and Volume Properties
  Accessible surface: 664.325  Positive charged surface: 384.093  Negative charged surface: 280.232  Volume: 390.625
  Hydrophobic surface: 538.451  Hydrophilic surface: 125.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.