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CHEMBLOCK-ZINC00053778

 MMsINC code: MMs00490473
Type: Ionized
Formula: C10H16N3O2S+
SMILES:   s1c(cnc1NC(=O)C)C[NH+]1CCOCC1
InChI:   InChI=1/C10H15N3O2S/c1-8(14)12-10-11-6-9(16-10)7-13-2-4-15-5-3-13/h6H,2-5,7H2,1H3,(H,11,12,14)/p+1

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Potential Energy
Epot(MMFF94)=28.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.323 g/mol  logS: -1.35716  SlogP: -0.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630275  Sterimol/B1: 3.45695  Sterimol/B2: 3.46964  Sterimol/B3: 3.84003
  Sterimol/B4: 4.39838  Sterimol/L: 15.5248 
 
 Surface and Volume Properties
  Accessible surface: 460.577  Positive charged surface: 343.544  Negative charged surface: 117.033  Volume: 225.75
  Hydrophobic surface: 342.839  Hydrophilic surface: 117.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00490472
CHEMBLOCK-ZINC00053778