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CHEMDIV-ZINC03911606

 MMsINC code: MMs00920992
Type: Neutral
Formula: C22H22N3S+
SMILES:   S(C)c1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C22H21N3S/c1-15-4-9-18(10-5-15)23-22-21(17-7-11-19(26-3)12-8-17)24-20-13-6-16(2)14-25(20)22/h4-14,23H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.505 g/mol  logS: -6.43036  SlogP: 5.63072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593197  Sterimol/B1: 2.30519  Sterimol/B2: 2.9666  Sterimol/B3: 4.16263
  Sterimol/B4: 10.7239  Sterimol/L: 16.0291 
 
 Surface and Volume Properties
  Accessible surface: 662.729  Positive charged surface: 399.864  Negative charged surface: 262.865  Volume: 367.875
  Hydrophobic surface: 561.73  Hydrophilic surface: 100.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00920993
CHEMDIV-ZINC03911606