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CHEMBRIDGE-ZINC00187033

 MMsINC code: MMs00594071
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc(OC)ccc1
InChI:   InChI=1/C15H18N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-6-5-7-11(8-10)19-3/h5-8,13H,4H2,1-3H3,(H2,16,17,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -4.11179  SlogP: 2.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122542  Sterimol/B1: 2.42271  Sterimol/B2: 3.11769  Sterimol/B3: 4.04021
  Sterimol/B4: 8.57233  Sterimol/L: 13.7377 
 
 Surface and Volume Properties
  Accessible surface: 520.384  Positive charged surface: 326.396  Negative charged surface: 193.988  Volume: 286.625
  Hydrophobic surface: 357.425  Hydrophilic surface: 162.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.