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CHEMBLOCK-ZINC00093418

 MMsINC code: MMs00496762
Type: Neutral
Formula: C10H17N3O2S2
SMILES:   s1cc(nc1C)CN1CCN(S(=O)(=O)C)CC1
InChI:   InChI=1/C10H17N3O2S2/c1-9-11-10(8-16-9)7-12-3-5-13(6-4-12)17(2,14)15/h8H,3-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=49.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.397 g/mol  logS: -0.30405  SlogP: 0.79512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084413  Sterimol/B1: 2.35098  Sterimol/B2: 3.02708  Sterimol/B3: 3.96832
  Sterimol/B4: 6.26642  Sterimol/L: 14.4972 
 
 Surface and Volume Properties
  Accessible surface: 482.258  Positive charged surface: 304.966  Negative charged surface: 177.292  Volume: 244
  Hydrophobic surface: 406.79  Hydrophilic surface: 75.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00496763
CHEMBLOCK-ZINC00093418