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CHEMBLOCK-ZINC00093418

 MMsINC code: MMs00496763
Type: Ionized
Formula: C10H18N3O2S2+
SMILES:   s1cc(nc1C)C[NH+]1CCN(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/p+1

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Potential Energy
Epot(MMFF94)=32.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.405 g/mol  logS: -0.27966  SlogP: -0.62198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900399  Sterimol/B1: 2.27385  Sterimol/B2: 2.98759  Sterimol/B3: 3.98702
  Sterimol/B4: 6.02094  Sterimol/L: 14.5679 
 
 Surface and Volume Properties
  Accessible surface: 488.155  Positive charged surface: 305.521  Negative charged surface: 182.635  Volume: 250.125
  Hydrophobic surface: 384.434  Hydrophilic surface: 103.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00496762
CHEMBLOCK-ZINC00093418