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MMsINC code: MMs00983128

Type: Neutral
Formula: C₂₂H₂₈N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCCN1CCC(CC1)C)cccc3C

InChI:

InChI=1/C22H28N2O2S/c1-15-7-11-24(12-8-15)10-4-9-23-22(25)19-13-17-14-26-18-6-3-5-16(2)20(18)21(17)27-19/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3898 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -5.74859	SlogP: 4.73412	Reactive groups: 0

Topological Properties
Globularity: 0.018146	Sterimol/B1: 2.53855	Sterimol/B2: 2.78312	Sterimol/B3: 3.84997
Sterimol/B4: 7.79218	Sterimol/L: 21.0107

Surface and Volume Properties
Accessible surface: 687.843	Positive charged surface: 480.32	Negative charged surface: 207.523	Volume: 382.625
Hydrophobic surface: 593.471	Hydrophilic surface: 94.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00983129
CHEMDIV-ZINC05048707