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MMsINC code: MMs01497825

Type: Tautomer
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)Nc2cccc(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.48 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -4.71028	SlogP: 2.90184	Reactive groups: 0

Topological Properties
Globularity: 0.0421366	Sterimol/B1: 3.80922	Sterimol/B2: 3.83771	Sterimol/B3: 4.29638
Sterimol/B4: 5.25127	Sterimol/L: 20.6042

Surface and Volume Properties
Accessible surface: 673.678	Positive charged surface: 388.974	Negative charged surface: 284.705	Volume: 382.25
Hydrophobic surface: 592.954	Hydrophilic surface: 80.724

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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Parent related molecule:

MMs01497824
ENAMINE-ZINC03539060