MMsINC Database Search


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MMsINC code: MMs01710231

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1c2c(nccc2)c(OCC(=O)c2cc3CCN(S(=O)(=O)C)c3cc2)cc1

InChI:

InChI=1/C20H17ClN2O4S/c1-28(25,26)23-10-8-13-11-14(4-6-17(13)23)18(24)12-27-19-7-5-16(21)15-3-2-9-22-20(15)19/h2-7,9,11H,8,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.967 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -4.95477	SlogP: 3.47197	Reactive groups: 0

Topological Properties
Globularity: 0.0157964	Sterimol/B1: 2.01597	Sterimol/B2: 3.13368	Sterimol/B3: 4.16218
Sterimol/B4: 6.63728	Sterimol/L: 19.0978

Surface and Volume Properties
Accessible surface: 641.215	Positive charged surface: 340.914	Negative charged surface: 295.115	Volume: 356.375
Hydrophobic surface: 521.135	Hydrophilic surface: 120.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.