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ASINEX-ZINC04901938

 MMsINC code: MMs00399256
Type: Ionized
Formula: C18H22N3OS+
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)C[NH2+]CCCc1ccccc1
InChI:   InChI=1/C18H21N3OS/c1-12-13(2)23-18-16(12)17(22)20-15(21-18)11-19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,19H,6,9-11H2,1-2H3,(H,20,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -4.40401  SlogP: 2.33451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330931  Sterimol/B1: 3.35538  Sterimol/B2: 3.95818  Sterimol/B3: 4.58835
  Sterimol/B4: 5.40332  Sterimol/L: 18.5787 
 
 Surface and Volume Properties
  Accessible surface: 621.202  Positive charged surface: 395.843  Negative charged surface: 225.359  Volume: 327.625
  Hydrophobic surface: 510.625  Hydrophilic surface: 110.577
 
 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:


MMs00399255
ASINEX-ZINC04901938