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NIH-ZINC01054188

 MMsINC code: MMs02522533
Type: Ionized
Formula: C19H16ClFN3O4S-
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C19H17ClFN3O4S/c1-11-16(18(24-28-11)17-14(20)3-2-4-15(17)21)19(25)23-10-9-12-5-7-13(8-6-12)29(22,26)27/h2-8H,9-10H2,1H3,(H3,22,23,25,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.871 g/mol  logS: -5.99557  SlogP: 3.38659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703272  Sterimol/B1: 2.09727  Sterimol/B2: 4.19591  Sterimol/B3: 4.58319
  Sterimol/B4: 10.379  Sterimol/L: 17.3513 
 
 Surface and Volume Properties
  Accessible surface: 670.436  Positive charged surface: 279.661  Negative charged surface: 390.775  Volume: 363.625
  Hydrophobic surface: 518.169  Hydrophilic surface: 152.267
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02522532
NIH-ZINC01054188