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CHEMBRIDGE-ZINC00956729

 MMsINC code: MMs00648674
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)C)c1cc(OC)ccc1OC
InChI:   InChI=1/C19H20N4O3S/c1-11-16(18(24)22-15-6-4-5-9-20-15)17(23-19(27)21-11)13-10-12(25-2)7-8-14(13)26-3/h4-10,17H,1-3H3,(H,20,22,24)(H2,21,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -4.47634  SlogP: 2.6258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244014  Sterimol/B1: 2.67262  Sterimol/B2: 3.18654  Sterimol/B3: 5.97802
  Sterimol/B4: 8.50029  Sterimol/L: 14.0344 
 
 Surface and Volume Properties
  Accessible surface: 601.026  Positive charged surface: 390.91  Negative charged surface: 210.116  Volume: 353.625
  Hydrophobic surface: 439.928  Hydrophilic surface: 161.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.