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NCID-ZINC03141810

 MMsINC code: MMs02380478
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(C)c1nc(Nc2ccc(OC)cc2)c(cn1)C(OCC)=O
InChI:   InChI=1/C15H17N3O3S/c1-4-21-14(19)12-9-16-15(22-3)18-13(12)17-10-5-7-11(20-2)8-6-10/h5-9H,4H2,1-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -4.60178  SlogP: 3.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330029  Sterimol/B1: 2.68396  Sterimol/B2: 3.02995  Sterimol/B3: 3.53061
  Sterimol/B4: 9.24781  Sterimol/L: 17.286 
 
 Surface and Volume Properties
  Accessible surface: 583.426  Positive charged surface: 401.892  Negative charged surface: 181.534  Volume: 294
  Hydrophobic surface: 449.306  Hydrophilic surface: 134.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.