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PUBCHEM-ZINC00420795

 MMsINC code: MMs02680692
Type: Ionized
Formula: C10H16NO3S-
SMILES:   S(CC(=O)NC1CCCCC1)CC(=O)[O-]
InChI:   InChI=1/C10H17NO3S/c12-9(6-15-7-10(13)14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=29.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -2.48242  SlogP: -0.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709424  Sterimol/B1: 2.85749  Sterimol/B2: 3.30927  Sterimol/B3: 3.60528
  Sterimol/B4: 4.61614  Sterimol/L: 14.4196 
 
 Surface and Volume Properties
  Accessible surface: 457.687  Positive charged surface: 288.928  Negative charged surface: 168.759  Volume: 217.25
  Hydrophobic surface: 292.646  Hydrophilic surface: 165.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02680691
PUBCHEM-ZINC00420795