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ENAMINE-ZINC03887472

 MMsINC code: MMs01528626
Type: Neutral
Formula: C8H17N2O3S+
SMILES:   S1(=O)(=O)CC(NC(=O)C[NH2+]CC)CC1
InChI:   InChI=1/C8H16N2O3S/c1-2-9-5-8(11)10-7-3-4-14(12,13)6-7/h7,9H,2-6H2,1H3,(H,10,11)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.301 g/mol  logS: -0.29465  SlogP: -2.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498677  Sterimol/B1: 2.80752  Sterimol/B2: 3.41076  Sterimol/B3: 3.51294
  Sterimol/B4: 4.10569  Sterimol/L: 14.581 
 
 Surface and Volume Properties
  Accessible surface: 439.54  Positive charged surface: 303.75  Negative charged surface: 135.79  Volume: 201.75
  Hydrophobic surface: 261.379  Hydrophilic surface: 178.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01528627
ENAMINE-ZINC03887472