MMsINC Database Search


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MMsINC code: MMs01665557

Type: Ionized
Formula: C₁₆H₁₅ClNO₄S-

SMILES:

Clc1cccc(NS(=O)(=O)c2cc(cc(C)c2C)C(=O)[O-])c1C

InChI:

InChI=1/C16H16ClNO4S/c1-9-7-12(16(19)20)8-15(10(9)2)23(21,22)18-14-6-4-5-13(17)11(14)3/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)=46.3747 kcal/mol

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

Topological Properties
Globularity: 0.14722	Sterimol/B1: 2.82396	Sterimol/B2: 3.90486	Sterimol/B3: 5.01211
Sterimol/B4: 6.34039	Sterimol/L: 14.5852

Surface and Volume Properties
Accessible surface: 535.357	Positive charged surface: 238.908	Negative charged surface: 296.449	Volume: 304.375
Hydrophobic surface: 386.069	Hydrophilic surface: 149.288

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

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Parent related molecule:

MMs01665556
ENAMINE-ZINC06509186