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MMsINC code: MMs01697491

Type: Neutral
Formula: C₂₃H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCC(N1CCc2c(C1)cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O2S/c26-28(27,22-13-5-2-6-14-22)24-17-23(20-10-3-1-4-11-20)25-16-15-19-9-7-8-12-21(19)18-25/h1-14,23-24H,15-18H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5406 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -4.84042	SlogP: 4.12637	Reactive groups: 0

Topological Properties
Globularity: 0.153522	Sterimol/B1: 2.3647	Sterimol/B2: 3.28412	Sterimol/B3: 5.56457
Sterimol/B4: 9.91391	Sterimol/L: 15.9637

Surface and Volume Properties
Accessible surface: 654.113	Positive charged surface: 364.873	Negative charged surface: 289.24	Volume: 379.375
Hydrophobic surface: 580.871	Hydrophilic surface: 73.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01697492
ENAMINE-ZINC06787618