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MMsINC code: MMs01635061

Type: Neutral
Formula: C₂₀H₂₃ClN₃O₃S+

SMILES:

Cl\C(=C\c1ccc(OC)cc1)\c1[nH+]c2c([nH]1)cc(S(=O)(=O)N(CC)CC)c
c2

InChI:

InChI=1/C20H22ClN3O3S/c1-4-24(5-2)28(25,26)16-10-11-18-19(13-16)23-20(22-18)17(21)12-14-6-8-15(27-3)9-7-14/h6-13H,4-5H2,1-3H3,(H,22,23)/p+1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5418 kcal/mol

Physical Properties
Molecular Weight: 420.941 g/mol	logS: -5.30848	SlogP: 3.758	Reactive groups: 0

Topological Properties
Globularity: 0.0480984	Sterimol/B1: 2.56816	Sterimol/B2: 3.66956	Sterimol/B3: 5.36523
Sterimol/B4: 7.39822	Sterimol/L: 21.1964

Surface and Volume Properties
Accessible surface: 687.951	Positive charged surface: 434.546	Negative charged surface: 253.405	Volume: 386
Hydrophobic surface: 521.881	Hydrophilic surface: 166.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01635062
ENAMINE-ZINC05696293