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ENAMINE-ZINC03185670

 MMsINC code: MMs01299313
Type: Neutral
Formula: C12H16NO3S-
SMILES:   S(=O)(=O)([O-])c1cc2N(C)C(C)C(c2cc1)(C)C
InChI:   InChI=1/C12H17NO3S/c1-8-12(2,3)10-6-5-9(17(14,15)16)7-11(10)13(8)4/h5-8H,1-4H3,(H,14,15,16)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.33 g/mol  logS: -2.3485  SlogP: 1.7066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182584  Sterimol/B1: 2.33109  Sterimol/B2: 3.71477  Sterimol/B3: 5.12553
  Sterimol/B4: 5.47768  Sterimol/L: 11.8034 
 
 Surface and Volume Properties
  Accessible surface: 442.56  Positive charged surface: 247.69  Negative charged surface: 194.871  Volume: 230.75
  Hydrophobic surface: 281.683  Hydrophilic surface: 160.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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


MMs01299314
ENAMINE-ZINC03185670