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IBS-ZINC00235502

 MMsINC code: MMs01733347
Type: Ionized
Formula: C10H16NO3S-
SMILES:   SCCC(=O)N1C(CCCC1C)C(=O)[O-]
InChI:   InChI=1/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)/p-1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -1.86515  SlogP: -0.1742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203651  Sterimol/B1: 1.98552  Sterimol/B2: 3.71634  Sterimol/B3: 3.92234
  Sterimol/B4: 7.13183  Sterimol/L: 11.716 
 
 Surface and Volume Properties
  Accessible surface: 421.906  Positive charged surface: 256.571  Negative charged surface: 165.334  Volume: 216.625
  Hydrophobic surface: 252.416  Hydrophilic surface: 169.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01733346
IBS-ZINC00235502