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PUBCHEM-ZINC01847172

 MMsINC code: MMs02824489
Type: Ionized
Formula: C7H15N2O2S+
SMILES:   S(C(=O)C)CCNC(=O)CC[NH3+]
InChI:   InChI=1/C7H14N2O2S/c1-6(10)12-5-4-9-7(11)2-3-8/h2-5,8H2,1H3,(H,9,11)/p+1

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Potential Energy
Epot(MMFF94)=-2.01135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.275 g/mol  logS: -0.69855  SlogP: -0.9857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212154  Sterimol/B1: 2.38042  Sterimol/B2: 2.38471  Sterimol/B3: 3.38117
  Sterimol/B4: 3.61592  Sterimol/L: 15.7905 
 
 Surface and Volume Properties
  Accessible surface: 433.594  Positive charged surface: 315.249  Negative charged surface: 118.344  Volume: 187.875
  Hydrophobic surface: 229.083  Hydrophilic surface: 204.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02824488
PUBCHEM-ZINC01847172