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PUBCHEM-ZINC05885257

 MMsINC code: MMs03428585
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S(C=1N=C(OC(CC)C)NC(=O)C=1)c1cc(ccc1)C
InChI:   InChI=1/C15H18N2O2S/c1-4-11(3)19-15-16-13(18)9-14(17-15)20-12-7-5-6-10(2)8-12/h5-9,11H,4H2,1-3H3,(H,16,17,18)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -5.24403  SlogP: 3.22942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168235  Sterimol/B1: 2.4056  Sterimol/B2: 2.58333  Sterimol/B3: 5.48296
  Sterimol/B4: 8.74497  Sterimol/L: 13.3691 
 
 Surface and Volume Properties
  Accessible surface: 526.535  Positive charged surface: 312.573  Negative charged surface: 213.962  Volume: 281.75
  Hydrophobic surface: 361.199  Hydrophilic surface: 165.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.