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ASINEX-ZINC04861198

 MMsINC code: MMs00387902
Type: Neutral
Formula: C19H22N4O4S
SMILES:   S(CC(=O)NCc1ccc(OC)cc1)c1nnc(n1CCOC)-c1occc1
InChI:   InChI=1/C19H22N4O4S/c1-25-11-9-23-18(16-4-3-10-27-16)21-22-19(23)28-13-17(24)20-12-14-5-7-15(26-2)8-6-14/h3-8,10H,9,11-13H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -5.88713  SlogP: 3.1344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351865  Sterimol/B1: 2.29917  Sterimol/B2: 2.79971  Sterimol/B3: 4.98587
  Sterimol/B4: 9.34589  Sterimol/L: 21.9648 
 
 Surface and Volume Properties
  Accessible surface: 718.623  Positive charged surface: 480.44  Negative charged surface: 238.183  Volume: 373.625
  Hydrophobic surface: 576.7  Hydrophilic surface: 141.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.