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IBS-ZINC00235508

 MMsINC code: MMs01733349
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)=57.5487 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: 0.186696  Sterimol/B1: 2.28749  Sterimol/B2: 2.53263  Sterimol/B3: 4.91487
  Sterimol/B4: 7.25189  Sterimol/L: 12.2275 
 
 Surface and Volume Properties
  Accessible surface: 426.526  Positive charged surface: 279.382  Negative charged surface: 147.144  Volume: 215.875
  Hydrophobic surface: 259.294  Hydrophilic surface: 167.232
 
 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


MMs01733350
IBS-ZINC00235508