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ASINEX-ZINC03098912

 MMsINC code: MMs00285946
Type: Neutral
Formula: C7H15NO3S
SMILES:   S1(=O)(=O)CC(NCCO)(CC1)C
InChI:   InChI=1/C7H15NO3S/c1-7(8-3-4-9)2-5-12(10,11)6-7/h8-9H,2-6H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.267 g/mol  logS: 0.05607  SlogP: -0.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250558  Sterimol/B1: 2.00074  Sterimol/B2: 3.46705  Sterimol/B3: 3.56209
  Sterimol/B4: 6.24501  Sterimol/L: 11.3182 
 
 Surface and Volume Properties
  Accessible surface: 374.168  Positive charged surface: 247.449  Negative charged surface: 126.719  Volume: 172.875
  Hydrophobic surface: 227.675  Hydrophilic surface: 146.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00285947
ASINEX-ZINC03098912