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MMsINC code: MMs00983434

Type: Neutral
Formula: C₂₄H₂₄N₂O₂S

SMILES:

s1c-2c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)COc1c-2cccc1

InChI:

InChI=1/C24H24N2O2S/c27-24(22-14-18-16-28-21-9-5-4-8-20(21)23(18)29-22)25-19-10-12-26(13-11-19)15-17-6-2-1-3-7-17/h1-9,14,19H,10-13,15-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.97 kcal/mol

Physical Properties
Molecular Weight: 404.534 g/mol	logS: -6.12381	SlogP: 5.2347	Reactive groups: 0

Topological Properties
Globularity: 0.0671644	Sterimol/B1: 2.43586	Sterimol/B2: 4.41591	Sterimol/B3: 5.21308
Sterimol/B4: 7.05635	Sterimol/L: 20.4774

Surface and Volume Properties
Accessible surface: 692.333	Positive charged surface: 428.425	Negative charged surface: 263.908	Volume: 391.125
Hydrophobic surface: 623.393	Hydrophilic surface: 68.94

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00983435
CHEMDIV-ZINC05050851