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CHEMBRIDGE-ZINC02873245

 MMsINC code: MMs00730905
Type: Neutral
Formula: C14H19N3O2S
SMILES:   S=C(N1CCN(CC1)C)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C14H19N3O2S/c1-16-7-9-17(10-8-16)14(20)13(18)15-11-3-5-12(19-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -3.22256  SlogP: 1.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404443  Sterimol/B1: 2.99773  Sterimol/B2: 3.79789  Sterimol/B3: 4.37052
  Sterimol/B4: 4.64708  Sterimol/L: 18.1925 
 
 Surface and Volume Properties
  Accessible surface: 542.333  Positive charged surface: 396.979  Negative charged surface: 145.354  Volume: 280.125
  Hydrophobic surface: 441.774  Hydrophilic surface: 100.559
 
 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


MMs00730906
CHEMBRIDGE-ZINC02873245