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NCID-ZINC01655493

 MMsINC code: MMs02294094
Type: Neutral
Formula: C7H11N2O2S+
SMILES:   s1cc([n+](CCC(O)=O)c1N)C
InChI:   InChI=1/C7H10N2O2S/c1-5-4-12-7(8)9(5)3-2-6(10)11/h4,8H,2-3H2,1H3,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -0.6379  SlogP: 0.66732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112959  Sterimol/B1: 2.03759  Sterimol/B2: 2.69485  Sterimol/B3: 2.95437
  Sterimol/B4: 6.96227  Sterimol/L: 11.25 
 
 Surface and Volume Properties
  Accessible surface: 365.297  Positive charged surface: 209.076  Negative charged surface: 156.22  Volume: 166.75
  Hydrophobic surface: 201.535  Hydrophilic surface: 163.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02294095
NCID-ZINC01655493