MMsINC Database Search


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MMsINC code: MMs03208913

Type: Ionized
Formula: C₁₆H₁₅ClNO₄S-

SMILES:

Clc1cc(C)c(NS(=O)(=O)c2cc(cc(C)c2C)C(=O)[O-])cc1

InChI:

InChI=1/C16H16ClNO4S/c1-9-6-12(16(19)20)8-15(11(9)3)23(21,22)18-14-5-4-13(17)7-10(14)2/h4-8,18H,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0896 kcal/mol

Physical Properties
Molecular Weight: 352.818 g/mol	logS: -4.80572	SlogP: 2.42956	Reactive groups: 0

Topological Properties
Globularity: 0.358255	Sterimol/B1: 2.44871	Sterimol/B2: 2.89657	Sterimol/B3: 6.53861
Sterimol/B4: 8.49144	Sterimol/L: 12.686

Surface and Volume Properties
Accessible surface: 523.504	Positive charged surface: 218.391	Negative charged surface: 305.113	Volume: 303.5
Hydrophobic surface: 366.816	Hydrophilic surface: 156.688

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:

MMs03208912
PUBCHEM-ZINC05133969