MMsINC Database Search


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MMsINC code: MMs01372646

Type: Ionized
Formula: C₁₅H₁₃ClNO₅S-

SMILES:

Clc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1C(=O)[O-]

InChI:

InChI=1/C15H14ClNO5S/c16-14-7-6-12(10-13(14)15(18)19)23(20,21)17-8-9-22-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6934 kcal/mol

Physical Properties
Molecular Weight: 354.79 g/mol	logS: -4.03172	SlogP: 1.0608	Reactive groups: 0

Topological Properties
Globularity: 0.0882736	Sterimol/B1: 3.61017	Sterimol/B2: 4.17482	Sterimol/B3: 4.38783
Sterimol/B4: 5.73724	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 575.551	Positive charged surface: 253.637	Negative charged surface: 321.915	Volume: 297.375
Hydrophobic surface: 404.973	Hydrophilic surface: 170.578

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

search links for this molecule:

Parent related molecule:

MMs01372645
ENAMINE-ZINC03325150