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NIH-ZINC04960016

 MMsINC code: MMs02536279
Type: Neutral
Formula: C18H24N4OS
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)c1cccnc1)C
InChI:   InChI=1/C18H24N4OS/c1-14(20-18(23)15-5-3-7-19-13-15)17(16-6-4-12-24-16)22-10-8-21(2)9-11-22/h3-7,12-14,17H,8-11H2,1-2H3,(H,20,23)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -2.11927  SlogP: 2.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625075  Sterimol/B1: 1.98106  Sterimol/B2: 3.69544  Sterimol/B3: 5.07933
  Sterimol/B4: 6.96885  Sterimol/L: 17.4027 
 
 Surface and Volume Properties
  Accessible surface: 583.929  Positive charged surface: 422.182  Negative charged surface: 161.747  Volume: 337.125
  Hydrophobic surface: 516.526  Hydrophilic surface: 67.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02536280
NIH-ZINC04960016