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PUBCHEM-ZINC05958040

 MMsINC code: MMs03460885
Type: Neutral
Formula: C11H17N3S
SMILES:   S(C(CN(C)C)c1ccccc1)C(N)=N
InChI:   InChI=1/C11H17N3S/c1-14(2)8-10(15-11(12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H3,12,13)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.344 g/mol  logS: -2.78349  SlogP: 2.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216142  Sterimol/B1: 2.431  Sterimol/B2: 4.52866  Sterimol/B3: 4.70776
  Sterimol/B4: 5.1822  Sterimol/L: 12.0236 
 
 Surface and Volume Properties
  Accessible surface: 446.637  Positive charged surface: 335.716  Negative charged surface: 110.921  Volume: 225.375
  Hydrophobic surface: 320.594  Hydrophilic surface: 126.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03460886
PUBCHEM-ZINC05958040