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ENAMINE-ZINC03324758

 MMsINC code: MMs01372409
Type: Neutral
Formula: C10H14N2O4S
SMILES:   S(=O)(=O)(NNc1ccc(cc1)C(O)=O)CCC
InChI:   InChI=1/C10H14N2O4S/c1-2-7-17(15,16)12-11-9-5-3-8(4-6-9)10(13)14/h3-6,11-12H,2,7H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=55.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -1.70117  SlogP: 1.0411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298374  Sterimol/B1: 3.00676  Sterimol/B2: 3.04309  Sterimol/B3: 3.10868
  Sterimol/B4: 5.28764  Sterimol/L: 16.3228 
 
 Surface and Volume Properties
  Accessible surface: 471.899  Positive charged surface: 266.537  Negative charged surface: 205.362  Volume: 224.625
  Hydrophobic surface: 259.047  Hydrophilic surface: 212.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01372410
ENAMINE-ZINC03324758