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ENAMINE-ZINC06933557

 MMsINC code: MMs01712876
Type: Ionized
Formula: C21H18ClN2O3S-
SMILES:   Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)NC(C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H19ClN2O3S/c1-14(15-7-9-17(10-8-15)16-5-3-2-4-6-16)24-21(25)18-11-12-19(22)20(13-18)28(23,26)27/h2-14H,1H3,(H3,23,24,25,26,27)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -7.03779  SlogP: 4.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421442  Sterimol/B1: 2.24313  Sterimol/B2: 2.68374  Sterimol/B3: 4.61627
  Sterimol/B4: 8.64027  Sterimol/L: 19.9241 
 
 Surface and Volume Properties
  Accessible surface: 666.023  Positive charged surface: 293.393  Negative charged surface: 369.028  Volume: 369.75
  Hydrophobic surface: 508.396  Hydrophilic surface: 157.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs01712875
ENAMINE-ZINC06933557