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PUBCHEM-ZINC05958011

 MMsINC code: MMs03460845
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4572 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: 0.235626  Sterimol/B1: 2.64209  Sterimol/B2: 3.06308  Sterimol/B3: 4.63585
  Sterimol/B4: 6.93607  Sterimol/L: 12.515 
 
 Surface and Volume Properties
  Accessible surface: 446.505  Positive charged surface: 327.297  Negative charged surface: 119.208  Volume: 227.125
  Hydrophobic surface: 310.067  Hydrophilic surface: 136.438
 
 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


MMs03460846
PUBCHEM-ZINC05958011