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NCID-ZINC01655493

 MMsINC code: MMs02294095
Type: Ionized
Formula: C7H10N2O2S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -0.89835  SlogP: -0.66738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130607  Sterimol/B1: 2.60704  Sterimol/B2: 3.04158  Sterimol/B3: 3.13282
  Sterimol/B4: 6.10309  Sterimol/L: 10.137 
 
 Surface and Volume Properties
  Accessible surface: 354.483  Positive charged surface: 196.543  Negative charged surface: 157.94  Volume: 162.375
  Hydrophobic surface: 217.441  Hydrophilic surface: 137.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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MMs02294094
NCID-ZINC01655493