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ASINEX-ZINC01326343

 MMsINC code: MMs00235389
Type: Ionized
Formula: C21H24N3OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C21H23N3OS/c1-15-6-8-17(9-7-15)22-20(25)14-24-12-10-16(11-13-24)21-23-18-4-2-3-5-19(18)26-21/h2-9,16H,10-14H2,1H3,(H,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -4.70763  SlogP: 3.00572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265339  Sterimol/B1: 2.64079  Sterimol/B2: 3.15942  Sterimol/B3: 3.71582
  Sterimol/B4: 6.38635  Sterimol/L: 22.1173 
 
 Surface and Volume Properties
  Accessible surface: 665.069  Positive charged surface: 424.358  Negative charged surface: 240.711  Volume: 365.625
  Hydrophobic surface: 585.692  Hydrophilic surface: 79.377
 
 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:


MMs00235388
ASINEX-ZINC01326343