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MMsINC code: MMs01498233

Type: Tautomer
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2cc(C)c(cc2)C)CC1

InChI:

InChI=1/C20H24ClN3O3S/c1-15-7-8-17(13-16(15)2)28(26,27)24-11-9-23(10-12-24)14-20(25)22-19-6-4-3-5-18(19)21/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.565 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -5.02373	SlogP: 2.90184	Reactive groups: 0

Topological Properties
Globularity: 0.052276	Sterimol/B1: 2.68102	Sterimol/B2: 3.22712	Sterimol/B3: 5.15404
Sterimol/B4: 6.95285	Sterimol/L: 19.782

Surface and Volume Properties
Accessible surface: 682.844	Positive charged surface: 397.847	Negative charged surface: 284.997	Volume: 381.875
Hydrophobic surface: 599.239	Hydrophilic surface: 83.605

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

search links for this molecule:

Parent related molecule:

MMs01498232
ENAMINE-ZINC03539296