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PUBCHEM-ZINC02903091

 MMsINC code: MMs02956700
Type: Neutral
Formula: C12H20N2O3S
SMILES:   S(=O)(=O)(NCCCN(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C12H20N2O3S/c1-14(2)10-4-9-13-18(15,16)12-7-5-11(17-3)6-8-12/h5-8,13H,4,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.369 g/mol  logS: -1.3729  SlogP: 0.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875482  Sterimol/B1: 2.18897  Sterimol/B2: 4.18563  Sterimol/B3: 5.54515
  Sterimol/B4: 6.04207  Sterimol/L: 15.3123 
 
 Surface and Volume Properties
  Accessible surface: 516.766  Positive charged surface: 387.661  Negative charged surface: 129.106  Volume: 262.875
  Hydrophobic surface: 421.053  Hydrophilic surface: 95.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02956701
PUBCHEM-ZINC02903091