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ENAMINE-ZINC03344753

 MMsINC code: MMs01385467
Type: Neutral
Formula: C23H21Cl2N4O3S2+
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C
l)cc2)CC1
InChI:   InChI=1/C23H20Cl2N4O3S2/c24-16-3-1-15(2-4-16)19-14-33-23-21(19)22(30)26-20(27-23)13-28-9-11-29(12-10-28)34(31,32)18-7-5-17(25)6-8-18/h1-8,14H,9-13H2,(H,26,27,30)/p+1

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Potential Energy
Epot(MMFF94)=80.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.484 g/mol  logS: -7.78166  SlogP: 3.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674127  Sterimol/B1: 3.15023  Sterimol/B2: 5.16779  Sterimol/B3: 5.2807
  Sterimol/B4: 6.16598  Sterimol/L: 20.515 
 
 Surface and Volume Properties
  Accessible surface: 754.461  Positive charged surface: 363.631  Negative charged surface: 390.83  Volume: 453.875
  Hydrophobic surface: 604.785  Hydrophilic surface: 149.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs01385468
ENAMINE-ZINC03344753