MMsINC Database Search


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MMsINC code: MMs01346147

Type: Neutral
Formula: C₁₆H₁₈ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)NCC(O)COc2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H18ClNO5S/c1-22-14-4-6-15(7-5-14)23-11-13(19)10-18-24(20,21)16-8-2-12(17)3-9-16/h2-9,13,18-19H,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0952 kcal/mol

Physical Properties
Molecular Weight: 371.841 g/mol	logS: -3.64971	SlogP: 2.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0439174	Sterimol/B1: 3.6227	Sterimol/B2: 3.854	Sterimol/B3: 4.19337
Sterimol/B4: 6.49924	Sterimol/L: 17.8016

Surface and Volume Properties
Accessible surface: 628.734	Positive charged surface: 340.668	Negative charged surface: 288.066	Volume: 318.75
Hydrophobic surface: 485.255	Hydrophilic surface: 143.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.