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ENAMINE-ZINC03447194

 MMsINC code: MMs01448211
Type: Tautomer
Formula: C25H25ClN4O3S
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)NC(C(C)C)c1[nH]c2c(n1)
cccc2
InChI:   InChI=1/C25H25ClN4O3S/c1-16(2)23(24-27-21-11-7-8-12-22(21)28-24)29-25(31)19-15-18(13-14-20(19)26)34(32,33)30(3)17-9-5-4-6-10-17/h4-16,23H,1-3H3,(H,27,28)(H,29,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.019 g/mol  logS: -6.75289  SlogP: 5.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190288  Sterimol/B1: 3.45547  Sterimol/B2: 4.79893  Sterimol/B3: 6.21541
  Sterimol/B4: 8.63233  Sterimol/L: 16.5054 
 
 Surface and Volume Properties
  Accessible surface: 749.533  Positive charged surface: 418.59  Negative charged surface: 330.943  Volume: 447
  Hydrophobic surface: 629.209  Hydrophilic surface: 120.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01448210
ENAMINE-ZINC03447194