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MAYBRIDGE-ZINC00144725

 MMsINC code: MMs02140332
Type: Tautomer
Formula: C13H19N3S
SMILES:   S(Cc1ccc(cc1)C)C=1NCN(CN=1)CC
InChI:   InChI=1/C13H19N3S/c1-3-16-9-14-13(15-10-16)17-8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.382 g/mol  logS: -2.93248  SlogP: 2.69072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451321  Sterimol/B1: 2.00913  Sterimol/B2: 3.19793  Sterimol/B3: 3.21506
  Sterimol/B4: 5.10922  Sterimol/L: 17.1173 
 
 Surface and Volume Properties
  Accessible surface: 511.442  Positive charged surface: 358.356  Negative charged surface: 153.086  Volume: 255.625
  Hydrophobic surface: 389.065  Hydrophilic surface: 122.377
 
 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:


MMs02140331
MAYBRIDGE-ZINC00144725