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NCID-ZINC05160610

 MMsINC code: MMs02445347
Type: Neutral
Formula: C10H11NO2S-2
SMILES:   S([O-])(\C=C(/[O-])\Nc1ccccc1)(C)#[CH]
InChI:   InChI=1/C10H14NO2S/c1-14(2,13)8-10(12)11-9-6-4-3-5-7-9/h3-8,11-12H,1-2H3/q-1/p-1/b10-8-

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Potential Energy
Epot(MMFF94)=238.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.269 g/mol  logS: -1.63063  SlogP: 1.91069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650959  Sterimol/B1: 2.01655  Sterimol/B2: 3.15533  Sterimol/B3: 4.6305
  Sterimol/B4: 5.03991  Sterimol/L: 13.7852 
 
 Surface and Volume Properties
  Accessible surface: 423.291  Positive charged surface: 239.146  Negative charged surface: 184.145  Volume: 203.5
  Hydrophobic surface: 305.507  Hydrophilic surface: 117.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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.