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MAYBRIDGE-ZINC00145005

 MMsINC code: MMs02140396
Type: Tautomer
Formula: C15H23N3S
SMILES:   S(Cc1ccc(cc1)C)C=1NCN(CN=1)C(C)(C)C
InChI:   InChI=1/C15H23N3S/c1-12-5-7-13(8-6-12)9-19-14-16-10-18(11-17-14)15(2,3)4/h5-8H,9-11H2,1-4H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.61854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.436 g/mol  logS: -3.5869  SlogP: 3.46932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533572  Sterimol/B1: 3.40198  Sterimol/B2: 3.40652  Sterimol/B3: 3.64548
  Sterimol/B4: 3.85646  Sterimol/L: 17.6486 
 
 Surface and Volume Properties
  Accessible surface: 546.777  Positive charged surface: 362.404  Negative charged surface: 184.373  Volume: 288.125
  Hydrophobic surface: 401.673  Hydrophilic surface: 145.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs02140395
MAYBRIDGE-ZINC00145005