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IBS-ZINC01292265

 MMsINC code: MMs01766078
Type: Neutral
Formula: C21H20N6O3S
SMILES:   Sc1nnc(n1\N=C/c1c(OC)cc(OC)cc1OC)-c1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C21H20N6O3S/c1-28-14-9-18(29-2)15(19(10-14)30-3)12-22-27-20(25-26-21(27)31)17-11-16(23-24-17)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,23,24)(H,26,31)/b22-12-

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Potential Energy
Epot(MMFF94)=177.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.496 g/mol  logS: -7.14107  SlogP: 3.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862527  Sterimol/B1: 2.42633  Sterimol/B2: 3.60895  Sterimol/B3: 4.97876
  Sterimol/B4: 8.61585  Sterimol/L: 18.2287 
 
 Surface and Volume Properties
  Accessible surface: 652.878  Positive charged surface: 410.727  Negative charged surface: 242.151  Volume: 392.875
  Hydrophobic surface: 475.028  Hydrophilic surface: 177.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.