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PUBCHEM-ZINC01997282

 MMsINC code: MMs02839999
Type: Ionized
Formula: C7H15N2O2S+
SMILES:   S(C(=O)C)CCNC(=O)C([NH3+])C
InChI:   InChI=1/C7H14N2O2S/c1-5(8)7(11)9-3-4-12-6(2)10/h5H,3-4,8H2,1-2H3,(H,9,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=17.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.275 g/mol  logS: -1.14384  SlogP: -0.9873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348217  Sterimol/B1: 2.15088  Sterimol/B2: 2.55359  Sterimol/B3: 3.38353
  Sterimol/B4: 4.90399  Sterimol/L: 14.6022 
 
 Surface and Volume Properties
  Accessible surface: 425.175  Positive charged surface: 291.981  Negative charged surface: 133.195  Volume: 186.875
  Hydrophobic surface: 222.641  Hydrophilic surface: 202.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02839998
PUBCHEM-ZINC01997282