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CHEMBLOCK-ZINC01083930

 MMsINC code: MMs00515612
Type: Ionized
Formula: C21H24N3OS+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C[NH+]2CCCCC2)cc1)C
InChI:   InChI=1/C21H23N3OS/c1-15-5-10-18-19(13-15)26-21(23-18)16-6-8-17(9-7-16)22-20(25)14-24-11-3-2-4-12-24/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -6.05931  SlogP: 3.27902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178365  Sterimol/B1: 3.51224  Sterimol/B2: 3.61254  Sterimol/B3: 3.99852
  Sterimol/B4: 4.9824  Sterimol/L: 21.9464 
 
 Surface and Volume Properties
  Accessible surface: 665.209  Positive charged surface: 439.245  Negative charged surface: 225.964  Volume: 365
  Hydrophobic surface: 583.403  Hydrophilic surface: 81.806
 
 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:


MMs00515611
CHEMBLOCK-ZINC01083930