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NCID-ZINC01751578

 MMsINC code: MMs02362329
Type: Ionized
Formula: C10H18NO3S-
SMILES:   S(C(CC)C(=O)N)C(CCCC)C(=O)[O-]
InChI:   InChI=1/C10H19NO3S/c1-3-5-6-8(10(13)14)15-7(4-2)9(11)12/h7-8H,3-6H2,1-2H3,(H2,11,12)(H,13,14)/p-1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=16.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.324 g/mol  logS: -3.20567  SlogP: 0.2922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645703  Sterimol/B1: 3.08353  Sterimol/B2: 3.18417  Sterimol/B3: 4.3761
  Sterimol/B4: 6.28492  Sterimol/L: 13.2409 
 
 Surface and Volume Properties
  Accessible surface: 444.642  Positive charged surface: 283.279  Negative charged surface: 161.363  Volume: 224.5
  Hydrophobic surface: 234.086  Hydrophilic surface: 210.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02362328
NCID-ZINC01751578