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PUBCHEM-ZINC06451069

 MMsINC code: MMs03740151
Type: Ionized
Formula: C17H22N3OS+
SMILES:   s1cc(nc1C1CC[NH2+]CC1)C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C17H21N3OS/c1-2-12-4-3-5-14(10-12)19-16(21)15-11-22-17(20-15)13-6-8-18-9-7-13/h3-5,10-11,13,18H,2,6-9H2,1H3,(H,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -3.4029  SlogP: 2.39857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476062  Sterimol/B1: 2.53059  Sterimol/B2: 2.85512  Sterimol/B3: 4.3971
  Sterimol/B4: 8.75646  Sterimol/L: 16.0144 
 
 Surface and Volume Properties
  Accessible surface: 594.014  Positive charged surface: 409.181  Negative charged surface: 184.833  Volume: 313.875
  Hydrophobic surface: 465.282  Hydrophilic surface: 128.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03740150
PUBCHEM-ZINC06451069