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CHEMDIV-ZINC00427515

 MMsINC code: MMs00852268
Type: Neutral
Formula: C21H22N3S+
SMILES:   s1cccc1-c1[nH+]c2n(c1Nc1ccc(cc1)C(C)C)C(=CC=C2)C
InChI:   InChI=1/C21H21N3S/c1-14(2)16-9-11-17(12-10-16)22-21-20(18-7-5-13-25-18)23-19-8-4-6-15(3)24(19)21/h4-14,22H,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=58.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -6.35116  SlogP: 5.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795053  Sterimol/B1: 2.35793  Sterimol/B2: 3.84959  Sterimol/B3: 3.98854
  Sterimol/B4: 9.35271  Sterimol/L: 16.3547 
 
 Surface and Volume Properties
  Accessible surface: 601.291  Positive charged surface: 380.792  Negative charged surface: 220.499  Volume: 354.25
  Hydrophobic surface: 516.759  Hydrophilic surface: 84.532
 
 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


MMs00852269
CHEMDIV-ZINC00427515