MMsINC Database Search


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MMsINC code: MMs02000710

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N1CCCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H26N2O2S/c1-16-7-10-21-20(13-16)23(25-11-5-4-6-12-25)22(15-24-21)28(26,27)19-9-8-17(2)18(3)14-19/h7-10,13-15H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.106 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -6.04129	SlogP: 4.98316	Reactive groups: 0

Topological Properties
Globularity: 0.200437	Sterimol/B1: 2.31947	Sterimol/B2: 5.71752	Sterimol/B3: 5.75444
Sterimol/B4: 6.92728	Sterimol/L: 14.8608

Surface and Volume Properties
Accessible surface: 600.323	Positive charged surface: 376.306	Negative charged surface: 221.251	Volume: 376.875
Hydrophobic surface: 520.144	Hydrophilic surface: 80.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.