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PUBCHEM-ZINC06403832

 MMsINC code: MMs03708444
Type: Ionized
Formula: C10H15N2O2S+
SMILES:   s1cc(nc1C1[NH2+]CCC1)C(OCC)=O
InChI:   InChI=1/C10H14N2O2S/c1-2-14-10(13)8-6-15-9(12-8)7-4-3-5-11-7/h6-7,11H,2-5H2,1H3/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: -1.21668  SlogP: 0.8136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646657  Sterimol/B1: 2.02644  Sterimol/B2: 3.30924  Sterimol/B3: 3.53337
  Sterimol/B4: 6.54674  Sterimol/L: 14.09 
 
 Surface and Volume Properties
  Accessible surface: 456.764  Positive charged surface: 320.99  Negative charged surface: 135.775  Volume: 213.875
  Hydrophobic surface: 332.436  Hydrophilic surface: 124.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03708443
PUBCHEM-ZINC06403832