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MMsINC code: MMs00979175

Type: Neutral
Formula: C₁₇H₂₇ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)NC2CC(NC(C2)(C)C)(C)C)c(OCC)cc1

InChI:

InChI=1/C17H27ClN2O3S/c1-6-23-14-8-7-12(18)9-15(14)24(21,22)19-13-10-16(2,3)20-17(4,5)11-13/h7-9,13,19-20H,6,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4104 kcal/mol

Physical Properties
Molecular Weight: 374.933 g/mol	logS: -3.9629	SlogP: 3.3262	Reactive groups: 0

Topological Properties
Globularity: 0.244231	Sterimol/B1: 2.15185	Sterimol/B2: 3.9096	Sterimol/B3: 5.48401
Sterimol/B4: 9.37608	Sterimol/L: 13.4865

Surface and Volume Properties
Accessible surface: 592.215	Positive charged surface: 343.236	Negative charged surface: 248.979	Volume: 348.625
Hydrophobic surface: 428.761	Hydrophilic surface: 163.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs00979176
CHEMDIV-ZINC05013885