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CHEMBLOCK-ZINC00705468

 MMsINC code: MMs00506463
Type: Ionized
Formula: C22H22N3O2S-
SMILES:   S=C1N\C(=N/c2cc(ccc2)C)\C2(N1c1cc(ccc1)C(=O)[O-])CCCCC2
InChI:   InChI=1/C22H23N3O2S/c1-15-7-5-9-17(13-15)23-20-22(11-3-2-4-12-22)25(21(28)24-20)18-10-6-8-16(14-18)19(26)27/h5-10,13-14H,2-4,11-12H2,1H3,(H,26,27)(H,23,24,28)/p-1

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Potential Energy
Epot(MMFF94)=79.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -7.42379  SlogP: 3.48612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111317  Sterimol/B1: 2.42853  Sterimol/B2: 5.52264  Sterimol/B3: 5.794
  Sterimol/B4: 6.50691  Sterimol/L: 16.939 
 
 Surface and Volume Properties
  Accessible surface: 642.515  Positive charged surface: 349.628  Negative charged surface: 292.888  Volume: 376.75
  Hydrophobic surface: 475.839  Hydrophilic surface: 166.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00506462
CHEMBLOCK-ZINC00705468