MMsINC Database Search


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MMsINC code: MMs02712385

Type: Neutral
Formula: C₁₅H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5591 kcal/mol

Physical Properties
Molecular Weight: 339.799 g/mol	logS: -4.63666	SlogP: 3.23582	Reactive groups: 0

Topological Properties
Globularity: 0.181059	Sterimol/B1: 2.14291	Sterimol/B2: 3.80967	Sterimol/B3: 5.36459
Sterimol/B4: 8.2979	Sterimol/L: 13.661

Surface and Volume Properties
Accessible surface: 543.007	Positive charged surface: 284.175	Negative charged surface: 258.833	Volume: 288.875
Hydrophobic surface: 430.611	Hydrophilic surface: 112.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.