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ASINEX-ZINC04256777

 MMsINC code: MMs00321977
Type: Neutral
Formula: C9H17NO3S
SMILES:   S(CC(N)C(OC)=O)C1OCCCC1
InChI:   InChI=1/C9H17NO3S/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8/h7-8H,2-6,10H2,1H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -1.45947  SlogP: 0.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804974  Sterimol/B1: 2.29567  Sterimol/B2: 2.83956  Sterimol/B3: 3.93145
  Sterimol/B4: 5.46267  Sterimol/L: 14.1223 
 
 Surface and Volume Properties
  Accessible surface: 448.263  Positive charged surface: 352.363  Negative charged surface: 95.8998  Volume: 207.75
  Hydrophobic surface: 328.394  Hydrophilic surface: 119.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.