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ANALYTICONDISCOVERY-ZINC03842103

 MMsINC code: MMs00028887
Type: Neutral
Formula: C23H22N6O3S
SMILES:   S=C(NC1C2OCC(n3nnc(c3)COc3ccccc3)C2OC1)Nc1cc(ccc1)C#N
InChI:   InChI=1/C23H22N6O3S/c24-10-15-5-4-6-16(9-15)25-23(33)26-19-13-31-22-20(14-32-21(19)22)29-11-17(27-28-29)12-30-18-7-2-1-3-8-18/h1-9,11,19-22H,12-14H2,(H2,25,26,33)/t19-,20-,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=149.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.534 g/mol  logS: -5.19457  SlogP: 2.78458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287466  Sterimol/B1: 2.6361  Sterimol/B2: 3.14933  Sterimol/B3: 4.37472
  Sterimol/B4: 8.6952  Sterimol/L: 22.5516 
 
 Surface and Volume Properties
  Accessible surface: 763.576  Positive charged surface: 443.441  Negative charged surface: 320.134  Volume: 416.875
  Hydrophobic surface: 509.461  Hydrophilic surface: 254.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.