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ASINEX-ZINC05614882

 MMsINC code: MMs00441480
Type: Ionized
Formula: C18H20N3OS+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C18H19N3OS/c22-17-16-13-8-4-5-9-14(13)23-18(16)21-15(20-17)11-19-10-12-6-2-1-3-7-12/h1-3,6-7,19H,4-5,8-11H2,(H,20,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -4.75572  SlogP: 2.43024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408737  Sterimol/B1: 2.44463  Sterimol/B2: 3.62949  Sterimol/B3: 3.69083
  Sterimol/B4: 7.00704  Sterimol/L: 17.1917 
 
 Surface and Volume Properties
  Accessible surface: 589.105  Positive charged surface: 393.626  Negative charged surface: 195.479  Volume: 314.375
  Hydrophobic surface: 484.996  Hydrophilic surface: 104.109
 
 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:


MMs00441479
ASINEX-ZINC05614882