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ASINEX-ZINC04135995

 MMsINC code: MMs00309764
Type: Ionized
Formula: C8H17NO3S
SMILES:   S1(=O)(=O)CC([NH2+]CC(C)C)C([O-])C1
InChI:   InChI=1/C8H16NO3S/c1-6(2)3-9-7-4-13(11,12)5-8(7)10/h6-9H,3-5H2,1-2H3/q-1/p+1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=-3.05687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.19283  SlogP: -1.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113754  Sterimol/B1: 2.7887  Sterimol/B2: 2.95128  Sterimol/B3: 3.91637
  Sterimol/B4: 4.86332  Sterimol/L: 11.9431 
 
 Surface and Volume Properties
  Accessible surface: 400.906  Positive charged surface: 249.128  Negative charged surface: 151.778  Volume: 191.375
  Hydrophobic surface: 250.538  Hydrophilic surface: 150.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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:


MMs00309763
ASINEX-ZINC04135995