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CHEMDIV-ZINC00427500

 MMsINC code: MMs00852238
Type: Neutral
Formula: C21H22N3S+
SMILES:   s1cccc1-c1[nH+]c2n(C=CC(=C2)C)c1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H21N3S/c1-14(2)16-6-8-17(9-7-16)22-21-20(18-5-4-12-25-18)23-19-13-15(3)10-11-24(19)21/h4-14,22H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -6.3754  SlogP: 5.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657066  Sterimol/B1: 1.9748  Sterimol/B2: 3.52613  Sterimol/B3: 4.01439
  Sterimol/B4: 12.1818  Sterimol/L: 15.818 
 
 Surface and Volume Properties
  Accessible surface: 631.54  Positive charged surface: 394.075  Negative charged surface: 237.465  Volume: 353.125
  Hydrophobic surface: 536.188  Hydrophilic surface: 95.352
 
 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


MMs00852239
CHEMDIV-ZINC00427500