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MMsINC code: MMs02621337

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

S(=O)(=O)(CCN1CCCCC1c1cccnc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H30N2O2S/c1-22(2,3)19-9-11-20(12-10-19)27(25,26)16-15-24-14-5-4-8-21(24)18-7-6-13-23-17-18/h6-7,9-13,17,21H,4-5,8,14-16H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1628 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -4.70695	SlogP: 4.4755	Reactive groups: 0

Topological Properties
Globularity: 0.0646981	Sterimol/B1: 3.80631	Sterimol/B2: 4.63598	Sterimol/B3: 5.80853
Sterimol/B4: 5.96442	Sterimol/L: 17.3167

Surface and Volume Properties
Accessible surface: 669.346	Positive charged surface: 446.379	Negative charged surface: 222.967	Volume: 387.5
Hydrophobic surface: 544.156	Hydrophilic surface: 125.19

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs02621338
PHARMEK-ZINC01322678