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PUBCHEM-ZINC06175074

 MMsINC code: MMs03581139
Type: Ionized
Formula: C11H19N2O3S-
SMILES:   S(CCC(NC(=O)N1CCCCC1)C(=O)[O-])C
InChI:   InChI=1/C11H20N2O3S/c1-17-8-5-9(10(14)15)12-11(16)13-6-3-2-4-7-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=6.00096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.35 g/mol  logS: -1.70243  SlogP: 0.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913591  Sterimol/B1: 1.98524  Sterimol/B2: 2.99967  Sterimol/B3: 3.73617
  Sterimol/B4: 8.2217  Sterimol/L: 13.7168 
 
 Surface and Volume Properties
  Accessible surface: 496.663  Positive charged surface: 323.85  Negative charged surface: 172.812  Volume: 247.625
  Hydrophobic surface: 348.259  Hydrophilic surface: 148.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03581138
PUBCHEM-ZINC06175074