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IFLAB-ZINC04941635

 MMsINC code: MMs02068797
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCc2ccccc2)C1
InChI:   InChI=1/C21H20N4O2S/c26-20(22-12-11-15-7-3-1-4-8-15)21(27)23-19-17-13-28-14-18(17)24-25(19)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=141.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.29484  SlogP: 3.44927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410801  Sterimol/B1: 3.42629  Sterimol/B2: 3.73698  Sterimol/B3: 5.6484
  Sterimol/B4: 7.78574  Sterimol/L: 18.0048 
 
 Surface and Volume Properties
  Accessible surface: 668.408  Positive charged surface: 389.238  Negative charged surface: 279.171  Volume: 366.75
  Hydrophobic surface: 513.625  Hydrophilic surface: 154.783
 
 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.