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OTAVA-ZINC04226936

 MMsINC code: MMs02583229
Type: Ionized
Formula: C7H15NO3S
SMILES:   S1(=O)(=O)CC([NH2+]CCC)C([O-])C1
InChI:   InChI=1/C7H14NO3S/c1-2-3-8-6-4-12(10,11)5-7(6)9/h6-8H,2-5H2,1H3/q-1/p+1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.47778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.267 g/mol  logS: 0.00894  SlogP: -1.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930334  Sterimol/B1: 2.82695  Sterimol/B2: 3.23559  Sterimol/B3: 3.29269
  Sterimol/B4: 4.75714  Sterimol/L: 12.2785 
 
 Surface and Volume Properties
  Accessible surface: 384.959  Positive charged surface: 233.835  Negative charged surface: 151.123  Volume: 172.875
  Hydrophobic surface: 235.409  Hydrophilic surface: 149.55
 
 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:


MMs02583228
OTAVA-ZINC04226936