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IFLAB-ZINC02458725

 MMsINC code: MMs01991509
Type: Ionized
Formula: C10H13N2O4S-
SMILES:   S(=O)(=O)(N(C)c1cc(ncc1)C(=O)[O-])CCC
InChI:   InChI=1/C10H14N2O4S/c1-3-6-17(15,16)12(2)8-4-5-11-9(7-8)10(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=42.1247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.29 g/mol  logS: -0.95205  SlogP: -0.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672591  Sterimol/B1: 2.35358  Sterimol/B2: 4.13454  Sterimol/B3: 4.61302
  Sterimol/B4: 5.02776  Sterimol/L: 14.8947 
 
 Surface and Volume Properties
  Accessible surface: 455.132  Positive charged surface: 264.763  Negative charged surface: 190.369  Volume: 222.75
  Hydrophobic surface: 266.277  Hydrophilic surface: 188.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01991508
IFLAB-ZINC02458725