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PUBCHEM-ZINC04837880

MMsINC code: MMs03177777

Type: Neutral
Formula: C13H14N2O3S
SMILES:   S(=O)(=O)(NC(C(=O)N)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H14N2O3S/c1-9(13(14)16)15-19(17,18)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,15H,1H3,(H2,14,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -3.70651  SlogP: 0.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16348  Sterimol/B1: 3.3013  Sterimol/B2: 3.51352  Sterimol/B3: 4.92894
  Sterimol/B4: 5.75068  Sterimol/L: 13.1988 
 
 Surface and Volume Properties
  Accessible surface: 474.206  Positive charged surface: 243.212  Negative charged surface: 220.738  Volume: 244
  Hydrophobic surface: 284.319  Hydrophilic surface: 189.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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: no related molecules available.