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CHEMBLOCK-ZINC00055153

 MMsINC code: MMs00490873
Type: Ionized
Formula: C9H14N3O2S+
SMILES:   s1ccnc1NC(=O)C[NH+]1CCOCC1
InChI:   InChI=1/C9H13N3O2S/c13-8(11-9-10-1-6-15-9)7-12-2-4-14-5-3-12/h1,6H,2-5,7H2,(H,10,11,13)/p+1

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Potential Energy
Epot(MMFF94)=44.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.296 g/mol  logS: -1.22332  SlogP: -1.0033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659865  Sterimol/B1: 2.47481  Sterimol/B2: 2.84415  Sterimol/B3: 4.01456
  Sterimol/B4: 4.46712  Sterimol/L: 14.6209 
 
 Surface and Volume Properties
  Accessible surface: 435.16  Positive charged surface: 317.305  Negative charged surface: 117.855  Volume: 208.875
  Hydrophobic surface: 331.986  Hydrophilic surface: 103.174
 
 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:


MMs00490872
CHEMBLOCK-ZINC00055153