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CHEMDIV-ZINC06818155

 MMsINC code: MMs01041685
Type: Neutral
Formula: C19H17N5O3S
SMILES:   S1c2n(N=C1NC(=O)c1ccc(OCC)cc1)c(nn2)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17N5O3S/c1-3-27-15-10-6-13(7-11-15)17(25)20-18-23-24-16(21-22-19(24)28-18)12-4-8-14(26-2)9-5-12/h4-11H,3H2,1-2H3,(H,20,23,25)

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Potential Energy
Epot(MMFF94)=110.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.443 g/mol  logS: -6.75772  SlogP: 3.0072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00495978  Sterimol/B1: 2.38567  Sterimol/B2: 2.71174  Sterimol/B3: 3.85301
  Sterimol/B4: 8.35234  Sterimol/L: 19.8802 
 
 Surface and Volume Properties
  Accessible surface: 662.074  Positive charged surface: 393.358  Negative charged surface: 268.716  Volume: 353.875
  Hydrophobic surface: 497.443  Hydrophilic surface: 164.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.