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CHEMDIV-ZINC06818119

 MMsINC code: MMs01041649
Type: Neutral
Formula: C18H15N5O3S
SMILES:   S1c2n(N=C1NC(=O)c1ccc(OC)cc1)c(nn2)COc1ccccc1
InChI:   InChI=1/C18H15N5O3S/c1-25-13-9-7-12(8-10-13)16(24)19-17-22-23-15(20-21-18(23)27-17)11-26-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.416 g/mol  logS: -5.34457  SlogP: 2.7869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285466  Sterimol/B1: 2.24847  Sterimol/B2: 3.24998  Sterimol/B3: 4.20134
  Sterimol/B4: 8.91951  Sterimol/L: 18.9809 
 
 Surface and Volume Properties
  Accessible surface: 643.467  Positive charged surface: 354.937  Negative charged surface: 288.53  Volume: 334.25
  Hydrophobic surface: 486.183  Hydrophilic surface: 157.284
 
 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.