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IBS-ZINC00235502

 MMsINC code: MMs01733346
Type: Neutral
Formula: C10H17NO3S
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)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=149.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.316 g/mol  logS: -1.6047  SlogP: 1.1605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114059  Sterimol/B1: 2.06622  Sterimol/B2: 2.79913  Sterimol/B3: 3.20976
  Sterimol/B4: 6.78063  Sterimol/L: 12.0704 
 
 Surface and Volume Properties
  Accessible surface: 414.501  Positive charged surface: 284.144  Negative charged surface: 130.357  Volume: 211.75
  Hydrophobic surface: 266.706  Hydrophilic surface: 147.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01733347
IBS-ZINC00235502