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ASINEX-ZINC04966458

 MMsINC code: MMs00415214
Type: Ionized
Formula: C20H28N3OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C20H27N3OS/c24-19(21-16-6-2-1-3-7-16)14-23-12-10-15(11-13-23)20-22-17-8-4-5-9-18(17)25-20/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.53 g/mol  logS: -3.88099  SlogP: 2.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425309  Sterimol/B1: 3.11554  Sterimol/B2: 4.06012  Sterimol/B3: 4.30692
  Sterimol/B4: 4.80643  Sterimol/L: 21.215 
 
 Surface and Volume Properties
  Accessible surface: 658.952  Positive charged surface: 478.517  Negative charged surface: 180.435  Volume: 362
  Hydrophobic surface: 576.326  Hydrophilic surface: 82.626
 
 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:


MMs00415213
ASINEX-ZINC04966458