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CHEMBLOCK-ZINC00141435

 MMsINC code: MMs00501723
Type: Neutral
Formula: C11H20N3S+
SMILES:   S(C(C[NH+](C)C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C11H19N3S/c1-8-6-9(2)13-11(12-8)15-10(3)7-14(4)5/h6,10H,7H2,1-5H3/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=18.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.368 g/mol  logS: -2.73837  SlogP: 0.71854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1172  Sterimol/B1: 2.09467  Sterimol/B2: 3.7119  Sterimol/B3: 4.00996
  Sterimol/B4: 6.8225  Sterimol/L: 13.5787 
 
 Surface and Volume Properties
  Accessible surface: 486.713  Positive charged surface: 368.686  Negative charged surface: 118.026  Volume: 240.375
  Hydrophobic surface: 370.644  Hydrophilic surface: 116.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00501724
CHEMBLOCK-ZINC00141435