MMsINC Database Search


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MMsINC code: MMs01302706

Type: Ionized
Formula: C₁₅H₁₃ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(C)c(cc2)C)cc1C(=O)[O-]

InChI:

InChI=1/C15H14ClNO4S/c1-9-3-4-11(7-10(9)2)17-22(20,21)12-5-6-14(16)13(8-12)15(18)19/h3-8,17H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2847 kcal/mol

Physical Properties
Molecular Weight: 338.791 g/mol	logS: -4.9587	SlogP: 2.12114	Reactive groups: 0

Topological Properties
Globularity: 0.334886	Sterimol/B1: 3.60244	Sterimol/B2: 4.7776	Sterimol/B3: 4.96352
Sterimol/B4: 5.88534	Sterimol/L: 11.5771

Surface and Volume Properties
Accessible surface: 506.823	Positive charged surface: 217.713	Negative charged surface: 289.11	Volume: 286.875
Hydrophobic surface: 351.157	Hydrophilic surface: 155.666

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

MMs01302705
ENAMINE-ZINC03195240