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IFLAB-ZINC04341921

 MMsINC code: MMs02045414
Type: Neutral
Formula: C22H20N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C2CC(=O)N(C2)c2ccccc2)C1
InChI:   InChI=1/C22H20N4O2S/c27-20-11-15(12-25(20)16-7-3-1-4-8-16)22(28)23-21-18-13-29-14-19(18)24-26(21)17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,23,28)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -4.97058  SlogP: 4.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125349  Sterimol/B1: 2.46276  Sterimol/B2: 3.78819  Sterimol/B3: 4.8446
  Sterimol/B4: 10.2112  Sterimol/L: 16.0927 
 
 Surface and Volume Properties
  Accessible surface: 654.85  Positive charged surface: 372.713  Negative charged surface: 282.137  Volume: 373.625
  Hydrophobic surface: 528.635  Hydrophilic surface: 126.215
 
 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.