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ENAMINE-ZINC05266993

 MMsINC code: MMs01605608
Type: Neutral
Formula: C20H23N4O3S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(C)c1ccc(-n2cc[nH+]c2)cc1
InChI:   InChI=1/C20H22N4O3S/c1-15(16-4-8-18(9-5-16)24-13-12-21-14-24)22-20(25)17-6-10-19(11-7-17)28(26,27)23(2)3/h4-15H,1-3H3,(H,22,25)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.83738  SlogP: 2.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063029  Sterimol/B1: 2.09424  Sterimol/B2: 3.87558  Sterimol/B3: 4.77275
  Sterimol/B4: 8.9504  Sterimol/L: 19.5505 
 
 Surface and Volume Properties
  Accessible surface: 677.396  Positive charged surface: 472.046  Negative charged surface: 205.349  Volume: 376.375
  Hydrophobic surface: 451.103  Hydrophilic surface: 226.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01605609
ENAMINE-ZINC05266993