MMsINC Database Search


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MMsINC code: MMs02123004

Type: Ionized
Formula: C₁₃H₈Cl₂NO₃S-

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1c(csc1C(=O)[O-])C

InChI:

InChI=1/C13H9Cl2NO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)8-3-2-7(14)4-9(8)15/h2-5H,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4927 kcal/mol

Physical Properties
Molecular Weight: 329.183 g/mol	logS: -5.02044	SlogP: 2.97912	Reactive groups: 0

Topological Properties
Globularity: 0.0680374	Sterimol/B1: 2.42174	Sterimol/B2: 2.70897	Sterimol/B3: 4.28378
Sterimol/B4: 7.785	Sterimol/L: 14.8341

Surface and Volume Properties
Accessible surface: 498.727	Positive charged surface: 166.839	Negative charged surface: 331.888	Volume: 258.875
Hydrophobic surface: 404.753	Hydrophilic surface: 93.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02123003
KEYORGANICS-ZINC04105198