MMsINC Database Search


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MMsINC code: MMs01330696

Type: Ionized
Formula: C₁₆H₁₃ClNO₆S-

SMILES:

Clc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C(OCC)=O)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO6S/c1-2-24-16(21)10-3-6-12(7-4-10)25(22,23)18-14-9-11(15(19)20)5-8-13(14)17/h3-9,18H,2H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5388 kcal/mol

Physical Properties
Molecular Weight: 382.8 g/mol	logS: -4.7198	SlogP: 1.681	Reactive groups: 0

Topological Properties
Globularity: 0.174805	Sterimol/B1: 4.03056	Sterimol/B2: 4.75521	Sterimol/B3: 5.22608
Sterimol/B4: 6.99385	Sterimol/L: 13.216

Surface and Volume Properties
Accessible surface: 570.427	Positive charged surface: 262.502	Negative charged surface: 307.926	Volume: 312.625
Hydrophobic surface: 341.443	Hydrophilic surface: 228.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01330695
ENAMINE-ZINC03251062