MMsINC Database Search


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MMsINC code: MMs02773867

Type: Neutral
Formula: C₁₇H₁₈ClNO₅S

SMILES:

Clc1cc(S(=O)(=O)NCCc2ccccc2)ccc1OCC(OC)=O

InChI:

InChI=1/C17H18ClNO5S/c1-23-17(20)12-24-16-8-7-14(11-15(16)18)25(21,22)19-10-9-13-5-3-2-4-6-13/h2-8,11,19H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.204 kcal/mol

Physical Properties
Molecular Weight: 383.852 g/mol	logS: -4.24507	SlogP: 2.41277	Reactive groups: 1

Topological Properties
Globularity: 0.0572909	Sterimol/B1: 3.18408	Sterimol/B2: 3.51292	Sterimol/B3: 5.30519
Sterimol/B4: 8.0153	Sterimol/L: 18.638

Surface and Volume Properties
Accessible surface: 648.26	Positive charged surface: 358.184	Negative charged surface: 290.076	Volume: 332.125
Hydrophobic surface: 514.356	Hydrophilic surface: 133.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.