MMsINC Database Search


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MMsINC code: MMs00187181

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1occc1

InChI:

InChI=1/C16H17ClN2O5S/c17-15-4-3-13(25(21,22)19-5-8-23-9-6-19)10-14(15)16(20)18-11-12-2-1-7-24-12/h1-4,7,10H,5-6,8-9,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2119 kcal/mol

Physical Properties
Molecular Weight: 384.84 g/mol	logS: -3.98981	SlogP: 2.1503	Reactive groups: 0

Topological Properties
Globularity: 0.0669977	Sterimol/B1: 2.82712	Sterimol/B2: 3.21732	Sterimol/B3: 3.94323
Sterimol/B4: 9.45509	Sterimol/L: 14.9445

Surface and Volume Properties
Accessible surface: 602.398	Positive charged surface: 334.401	Negative charged surface: 267.996	Volume: 323.75
Hydrophobic surface: 483.403	Hydrophilic surface: 118.995

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.