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MMsINC code: MMs02940601

Type: Neutral
Formula: C₂₃H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCN(CC1)CC)c1ccccc1CC)c1ccc(cc1)C

InChI:

InChI=1/C23H31N3O3S/c1-4-20-8-6-7-9-22(20)26(30(28,29)21-12-10-19(3)11-13-21)18-23(27)25-16-14-24(5-2)15-17-25/h6-13H,4-5,14-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.782 kcal/mol

Physical Properties
Molecular Weight: 429.585 g/mol	logS: -4.71243	SlogP: 2.91679	Reactive groups: 0

Topological Properties
Globularity: 0.198087	Sterimol/B1: 2.54585	Sterimol/B2: 4.61449	Sterimol/B3: 7.17754
Sterimol/B4: 7.50339	Sterimol/L: 15.8622

Surface and Volume Properties
Accessible surface: 671.221	Positive charged surface: 449.185	Negative charged surface: 222.036	Volume: 416.625
Hydrophobic surface: 570.368	Hydrophilic surface: 100.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02940602
PUBCHEM-ZINC02855093