MMsINC Database Search


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MMsINC code: MMs02950612

Type: Neutral
Formula: C₁₇H₁₈ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(OCC)=O)c2ccccc2C)cc1

InChI:

InChI=1/C17H18ClNO4S/c1-3-23-17(20)12-19(16-7-5-4-6-13(16)2)24(21,22)15-10-8-14(18)9-11-15/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6744 kcal/mol

Physical Properties
Molecular Weight: 367.853 g/mol	logS: -4.75244	SlogP: 3.40682	Reactive groups: 1

Topological Properties
Globularity: 0.263932	Sterimol/B1: 2.45572	Sterimol/B2: 4.53879	Sterimol/B3: 5.17509
Sterimol/B4: 9.8076	Sterimol/L: 13.1956

Surface and Volume Properties
Accessible surface: 579.54	Positive charged surface: 308.236	Negative charged surface: 271.304	Volume: 327.875
Hydrophobic surface: 489.343	Hydrophilic surface: 90.197

Pharmacophoric Properties
Hydrogen bond donors: 0	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.