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NCID-ZINC01604572

 MMsINC code: MMs02257008
Type: Neutral
Formula: C11H13NO2S
SMILES:   S(C/C(/O)=C/C(=O)Nc1ccccc1)C
InChI:   InChI=1/C11H13NO2S/c1-15-8-10(13)7-11(14)12-9-5-3-2-4-6-9/h2-7,13H,8H2,1H3,(H,12,14)/b10-7-

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Potential Energy
Epot(MMFF94)=43.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -2.75875  SlogP: 2.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173083  Sterimol/B1: 2.84758  Sterimol/B2: 2.9462  Sterimol/B3: 3.53629
  Sterimol/B4: 4.17634  Sterimol/L: 16.0282 
 
 Surface and Volume Properties
  Accessible surface: 452.37  Positive charged surface: 253.321  Negative charged surface: 199.049  Volume: 212.75
  Hydrophobic surface: 335.231  Hydrophilic surface: 117.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02257011
NCID-ZINC01604572


MMs02257009
NCID-ZINC01604572


MMs02257010
NCID-ZINC01604572


MMs02257012
NCID-ZINC01604572