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CHEMBLOCK-ZINC01083930

 MMsINC code: MMs00515611
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2CCCCC2)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)

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Potential Energy
Epot(MMFF94)=92.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.0837  SlogP: 4.69612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230189  Sterimol/B1: 3.2667  Sterimol/B2: 3.43532  Sterimol/B3: 3.65805
  Sterimol/B4: 5.55591  Sterimol/L: 21.4342 
 
 Surface and Volume Properties
  Accessible surface: 656.255  Positive charged surface: 432.437  Negative charged surface: 223.818  Volume: 361.625
  Hydrophobic surface: 593.865  Hydrophilic surface: 62.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00515612
CHEMBLOCK-ZINC01083930