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IFLAB-ZINC04392425

 MMsINC code: MMs02051380
Type: Neutral
Formula: C15H18N2O2S
SMILES:   s1c(CCNC(=O)c2ccc(OC)cc2)c(nc1C)C
InChI:   InChI=1/C15H18N2O2S/c1-10-14(20-11(2)17-10)8-9-16-15(18)12-4-6-13(19-3)7-5-12/h4-7H,8-9H2,1-3H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -2.73899  SlogP: 2.74101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494286  Sterimol/B1: 2.32769  Sterimol/B2: 2.56986  Sterimol/B3: 5.62956
  Sterimol/B4: 5.7729  Sterimol/L: 19.0238 
 
 Surface and Volume Properties
  Accessible surface: 553.859  Positive charged surface: 354.605  Negative charged surface: 199.255  Volume: 280.875
  Hydrophobic surface: 488.399  Hydrophilic surface: 65.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.