MMsINC Database Search


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MMsINC code: MMs00045874

Type: Ionized
Formula: C₇H₆Cl₂NO₂S-

SMILES:

Clc1cc(Cl)cc(C)c1S(=O)([O-])=[NH]

InChI:

InChI=1/C7H6Cl2NO2S/c1-4-2-5(8)3-6(9)7(4)13(10,11)12/h2-3H,1H3,(H-,10,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9367 kcal/mol

Physical Properties
Molecular Weight: 239.102 g/mol	logS: -3.26493	SlogP: 2.27342	Reactive groups: 0

Topological Properties
Globularity: 0.113405	Sterimol/B1: 2.38803	Sterimol/B2: 3.15907	Sterimol/B3: 3.20484
Sterimol/B4: 7.32719	Sterimol/L: 10.8137

Surface and Volume Properties
Accessible surface: 373.349	Positive charged surface: 111.09	Negative charged surface: 262.259	Volume: 179.375
Hydrophobic surface: 285.277	Hydrophilic surface: 88.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00045873
APOLLO-ZINC00160572