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ENAMINE-ZINC03263582

 MMsINC code: MMs01338179
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)CC(=O)N1CCOCC1
InChI:   InChI=1/C14H17N3O2S/c18-14(17-5-7-19-8-6-17)10-20-9-13-15-11-3-1-2-4-12(11)16-13/h1-4H,5-10H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -2.9599  SlogP: 1.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508595  Sterimol/B1: 3.1568  Sterimol/B2: 3.25097  Sterimol/B3: 3.90453
  Sterimol/B4: 4.4945  Sterimol/L: 17.6597 
 
 Surface and Volume Properties
  Accessible surface: 542.692  Positive charged surface: 374.945  Negative charged surface: 167.747  Volume: 270.75
  Hydrophobic surface: 415.936  Hydrophilic surface: 126.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.