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ANALYTICONDISCOVERY-ZINC05415550

 MMsINC code: MMs00037303
Type: Neutral
Formula: C22H22N4O3S
SMILES:   s1cccc1CC(=O)NC1C2OCC(Nc3nc(ccn3)-c3ccccc3)C2OC1
InChI:   InChI=1/C22H22N4O3S/c27-19(11-15-7-4-10-30-15)24-17-12-28-21-18(13-29-20(17)21)26-22-23-9-8-16(25-22)14-5-2-1-3-6-14/h1-10,17-18,20-21H,11-13H2,(H,24,27)(H,23,25,26)/t17-,18-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=94.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.47269  SlogP: 2.51067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234728  Sterimol/B1: 3.11549  Sterimol/B2: 3.49414  Sterimol/B3: 3.77098
  Sterimol/B4: 7.25389  Sterimol/L: 23.7729 
 
 Surface and Volume Properties
  Accessible surface: 721.138  Positive charged surface: 455.372  Negative charged surface: 260.231  Volume: 390.25
  Hydrophobic surface: 611.673  Hydrophilic surface: 109.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.