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MMsINC code: MMs01374484

Type: Tautomer
Formula: C₂₂H₂₈ClN₃O₃S

SMILES:

Clc1ccccc1CNC(=O)CN1CCN(S(=O)(=O)c2ccc(cc2)C(C)C)CC1

InChI:

InChI=1/C22H28ClN3O3S/c1-17(2)18-7-9-20(10-8-18)30(28,29)26-13-11-25(12-14-26)16-22(27)24-15-19-5-3-4-6-21(19)23/h3-10,17H,11-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6218 kcal/mol

Physical Properties
Molecular Weight: 450.003 g/mol	logS: -5.52429	SlogP: 3.3525	Reactive groups: 0

Topological Properties
Globularity: 0.061771	Sterimol/B1: 3.32597	Sterimol/B2: 3.94644	Sterimol/B3: 4.08727
Sterimol/B4: 8.15373	Sterimol/L: 19.6643

Surface and Volume Properties
Accessible surface: 734.054	Positive charged surface: 449.941	Negative charged surface: 284.113	Volume: 415.25
Hydrophobic surface: 590.08	Hydrophilic surface: 143.974

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:

MMs01374483
ENAMINE-ZINC03327741