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CHEMBLOCK-ZINC00053778

 MMsINC code: MMs00490472
Type: Neutral
Formula: C10H15N3O2S
SMILES:   s1c(cnc1NC(=O)C)CN1CCOCC1
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)

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Potential Energy
Epot(MMFF94)=46.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -1.38155  SlogP: 1.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583522  Sterimol/B1: 3.03401  Sterimol/B2: 3.83395  Sterimol/B3: 3.89503
  Sterimol/B4: 4.37337  Sterimol/L: 15.1701 
 
 Surface and Volume Properties
  Accessible surface: 453.932  Positive charged surface: 344.779  Negative charged surface: 109.153  Volume: 221
  Hydrophobic surface: 357.833  Hydrophilic surface: 96.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00490473
CHEMBLOCK-ZINC00053778