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CHEMBLOCK-ZINC00116971

 MMsINC code: MMs00499957
Type: Ionized
Formula: C10H16N3O2S+
SMILES:   s1c(cnc1NC(OC)=O)C[NH+]1CCCC1
InChI:   InChI=1/C10H15N3O2S/c1-15-10(14)12-9-11-6-8(16-9)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3,(H,11,12,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.323 g/mol  logS: -1.68752  SlogP: 0.7665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671785  Sterimol/B1: 2.68219  Sterimol/B2: 3.28074  Sterimol/B3: 3.5699
  Sterimol/B4: 4.27236  Sterimol/L: 16.047 
 
 Surface and Volume Properties
  Accessible surface: 467.427  Positive charged surface: 365.181  Negative charged surface: 102.247  Volume: 226
  Hydrophobic surface: 350.62  Hydrophilic surface: 116.807
 
 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:


MMs00499956
CHEMBLOCK-ZINC00116971