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PUBCHEM-ZINC00171118

 MMsINC code: MMs02636226
Type: Ionized
Formula: C12H19N2O2S-
SMILES:   S=C(NC1CCCCC1)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C12H20N2O2S/c15-11(16)10-7-4-8-14(10)12(17)13-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,17)(H,15,16)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=31.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.362 g/mol  logS: -3.23173  SlogP: 0.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111066  Sterimol/B1: 3.50981  Sterimol/B2: 3.54533  Sterimol/B3: 3.90299
  Sterimol/B4: 4.939  Sterimol/L: 13.7915 
 
 Surface and Volume Properties
  Accessible surface: 478.192  Positive charged surface: 315.756  Negative charged surface: 162.436  Volume: 247.125
  Hydrophobic surface: 345.798  Hydrophilic surface: 132.394
 
 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:


MMs02636225
PUBCHEM-ZINC00171118