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ASINEX-ZINC04944378

 MMsINC code: MMs00409211
Type: Neutral
Formula: C18H21N3O3S
SMILES:   S(CCC)C=1NC(=O)C2=C(NC(=O)CC2c2ccc(OCC)cc2)N=1
InChI:   InChI=1/C18H21N3O3S/c1-3-9-25-18-20-16-15(17(23)21-18)13(10-14(22)19-16)11-5-7-12(8-6-11)24-4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H2,19,20,21,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -4.89262  SlogP: 2.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108385  Sterimol/B1: 3.2495  Sterimol/B2: 4.67691  Sterimol/B3: 4.84997
  Sterimol/B4: 7.50882  Sterimol/L: 17.4774 
 
 Surface and Volume Properties
  Accessible surface: 625.981  Positive charged surface: 405.298  Negative charged surface: 220.683  Volume: 330.375
  Hydrophobic surface: 384.935  Hydrophilic surface: 241.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.