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PUBCHEM-ZINC05139766

 MMsINC code: MMs03211691
Type: Neutral
Formula: C9H13NO3S
SMILES:   S(O)(=O)(=O)c1cc(C)c(NCC)cc1
InChI:   InChI=1/C9H13NO3S/c1-3-10-9-5-4-8(6-7(9)2)14(11,12)13/h4-6,10H,3H2,1-2H3,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.71909  SlogP: 1.10782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039403  Sterimol/B1: 2.76037  Sterimol/B2: 2.8414  Sterimol/B3: 3.37453
  Sterimol/B4: 5.19256  Sterimol/L: 13.13 
 
 Surface and Volume Properties
  Accessible surface: 415.79  Positive charged surface: 231.176  Negative charged surface: 184.614  Volume: 192.375
  Hydrophobic surface: 260.892  Hydrophilic surface: 154.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03211692
PUBCHEM-ZINC05139766