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ANALYTICONDISCOVERY-ZINC08297383

 MMsINC code: MMs00039797
Type: Neutral
Formula: C22H19N5O3S
SMILES:   s1cccc1C(=O)NC1C2OCC(Nc3nc(ccn3)-c3cc(ccc3)C#N)C2OC1
InChI:   InChI=1/C22H19N5O3S/c23-10-13-3-1-4-14(9-13)15-6-7-24-22(26-15)27-17-12-30-19-16(11-29-20(17)19)25-21(28)18-5-2-8-31-18/h1-9,16-17,19-20H,11-12H2,(H,25,28)(H,24,26,27)/t16-,17-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=87.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.492 g/mol  logS: -5.76215  SlogP: 2.45348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200396  Sterimol/B1: 3.5847  Sterimol/B2: 3.69618  Sterimol/B3: 6.07936
  Sterimol/B4: 6.35056  Sterimol/L: 22.2543 
 
 Surface and Volume Properties
  Accessible surface: 716.541  Positive charged surface: 417.649  Negative charged surface: 293.357  Volume: 391.375
  Hydrophobic surface: 527.518  Hydrophilic surface: 189.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.