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NANOSIN-ZINC01469799

 MMsINC code: MMs02193872
Type: Tautomer
Formula: C25H22ClN3O5S
SMILES:   Clc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(S(=O)(
=O)N(C)C)cc1
InChI:   InChI=1/C25H22ClN3O5S/c1-28(2)35(33,34)20-11-7-18(8-12-20)23(30)21-22(17-5-9-19(26)10-6-17)29(25(32)24(21)31)15-16-4-3-13-27-14-16/h3-14,22,30H,15H2,1-2H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.986 g/mol  logS: -5.02021  SlogP: 3.9691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111966  Sterimol/B1: 2.47372  Sterimol/B2: 5.39098  Sterimol/B3: 6.08704
  Sterimol/B4: 9.12154  Sterimol/L: 17.14 
 
 Surface and Volume Properties
  Accessible surface: 741.467  Positive charged surface: 425.378  Negative charged surface: 316.089  Volume: 445.125
  Hydrophobic surface: 585.681  Hydrophilic surface: 155.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Parent related molecule:


MMs02193868
NANOSIN-ZINC01469799