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ENAMINE-ZINC02764616

 MMsINC code: MMs01287406
Type: Ionized
Formula: C23H17ClN3O3S-
SMILES:   Clc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ccc(S(=O)([O-])=[NH])c
c1
InChI:   InChI=1/C23H18ClN3O3S/c24-20-7-3-1-6-18(20)22-13-19(17-5-2-4-8-21(17)27-22)23(28)26-14-15-9-11-16(12-10-15)31(25,29)30/h1-13H,14H2,(H3,25,26,28,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.926 g/mol  logS: -7.26792  SlogP: 4.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093023  Sterimol/B1: 2.57072  Sterimol/B2: 3.76141  Sterimol/B3: 5.38549
  Sterimol/B4: 11.69  Sterimol/L: 17.0018 
 
 Surface and Volume Properties
  Accessible surface: 721.652  Positive charged surface: 319.399  Negative charged surface: 394.091  Volume: 393.875
  Hydrophobic surface: 560.362  Hydrophilic surface: 161.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  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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Parent related molecule:


MMs01287405
ENAMINE-ZINC02764616