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CHEMDIV-ZINC06877806

 MMsINC code: MMs01053301
Type: Neutral
Formula: C22H22N3S+
SMILES:   S(Cc1ccc(cc1)C)c1[nH+]c2cccnc2n1Cc1ccccc1C
InChI:   InChI=1/C22H21N3S/c1-16-9-11-18(12-10-16)15-26-22-24-20-8-5-13-23-21(20)25(22)14-19-7-4-3-6-17(19)2/h3-13H,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.505 g/mol  logS: -7.7599  SlogP: 5.34064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101086  Sterimol/B1: 4.04981  Sterimol/B2: 4.24169  Sterimol/B3: 4.68662
  Sterimol/B4: 6.49211  Sterimol/L: 16.9435 
 
 Surface and Volume Properties
  Accessible surface: 610.757  Positive charged surface: 389.729  Negative charged surface: 221.028  Volume: 365.875
  Hydrophobic surface: 528.206  Hydrophilic surface: 82.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01053302
CHEMDIV-ZINC06877806