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ACROSORGANICS-ZINC00056543

 MMsINC code: MMs00003207
Type: Neutral
Formula: C12H14N2O2S
SMILES:   S(=O)(=O)(N)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -3.41678  SlogP: 1.5532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103795  Sterimol/B1: 2.4001  Sterimol/B2: 4.73801  Sterimol/B3: 4.91873
  Sterimol/B4: 5.07875  Sterimol/L: 12.4857 
 
 Surface and Volume Properties
  Accessible surface: 442.362  Positive charged surface: 276.944  Negative charged surface: 157.27  Volume: 228
  Hydrophobic surface: 319.733  Hydrophilic surface: 122.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00003208
ACROSORGANICS-ZINC00056543