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MMsINC code: MMs01711602

Type: Tautomer
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-16(17-5-3-2-4-6-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9338 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -4.34714	SlogP: 2.6192	Reactive groups: 0

Topological Properties
Globularity: 0.0530052	Sterimol/B1: 1.969	Sterimol/B2: 3.76069	Sterimol/B3: 5.24743
Sterimol/B4: 6.69867	Sterimol/L: 21.4255

Surface and Volume Properties
Accessible surface: 687.214	Positive charged surface: 389.204	Negative charged surface: 298.01	Volume: 384.625
Hydrophobic surface: 583.804	Hydrophilic surface: 103.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01711601
ENAMINE-ZINC06887187