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PUBCHEM-ZINC06030229

 MMsINC code: MMs03502687
Type: Neutral
Formula: C12H19N3S
SMILES:   S(C(C(N(C)C)C)c1ccccc1)C(N)=N
InChI:   InChI=1/C12H19N3S/c1-9(15(2)3)11(16-12(13)14)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H3,13,14)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.371 g/mol  logS: -3.1107  SlogP: 2.39997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317184  Sterimol/B1: 2.12887  Sterimol/B2: 4.7537  Sterimol/B3: 4.91582
  Sterimol/B4: 5.66751  Sterimol/L: 12.5518 
 
 Surface and Volume Properties
  Accessible surface: 449.023  Positive charged surface: 322.432  Negative charged surface: 126.592  Volume: 245.25
  Hydrophobic surface: 304.379  Hydrophilic surface: 144.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03502688
PUBCHEM-ZINC06030229