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MMsINC code: MMs01518488

Type: Tautomer
Formula: C₂₂H₂₈ClN₃O₃S

SMILES:

Clc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(cc2)C(C)(C)C)CC1

InChI:

InChI=1/C22H28ClN3O3S/c1-22(2,3)17-8-10-18(11-9-17)30(28,29)26-14-12-25(13-15-26)16-21(27)24-20-7-5-4-6-19(20)23/h4-11H,12-16H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.694 kcal/mol

Physical Properties
Molecular Weight: 450.003 g/mol	logS: -6.09547	SlogP: 3.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0460855	Sterimol/B1: 3.64402	Sterimol/B2: 4.15858	Sterimol/B3: 4.67233
Sterimol/B4: 6.59284	Sterimol/L: 20.7463

Surface and Volume Properties
Accessible surface: 725.049	Positive charged surface: 436.505	Negative charged surface: 288.544	Volume: 415.875
Hydrophobic surface: 588.046	Hydrophilic surface: 137.003

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:

MMs01518487
ENAMINE-ZINC03588518