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ACROSORGANICS-ZINC02140948

 MMsINC code: MMs00012878
Type: Neutral
Formula: C12H13NO3S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -3.24024  SlogP: 1.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08477  Sterimol/B1: 2.3715  Sterimol/B2: 4.78067  Sterimol/B3: 4.78903
  Sterimol/B4: 5.11411  Sterimol/L: 12.7764 
 
 Surface and Volume Properties
  Accessible surface: 430.719  Positive charged surface: 256.569  Negative charged surface: 165.207  Volume: 222.25
  Hydrophobic surface: 321.364  Hydrophilic surface: 109.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00012879
ACROSORGANICS-ZINC02140948