MMsINC Database Search


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MMsINC code: MMs01031266

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1cc(ccc1C)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O2S/c1-17-10-13-21(14-11-17)28(26,27)24-16-23(20-7-5-4-6-8-20)25-22-15-18(2)9-12-19(22)3/h4-15,23-25H,16H2,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0226 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.68987	SlogP: 4.83906	Reactive groups: 0

Topological Properties
Globularity: 0.152846	Sterimol/B1: 3.28714	Sterimol/B2: 5.2424	Sterimol/B3: 6.59344
Sterimol/B4: 6.70434	Sterimol/L: 17.624

Surface and Volume Properties
Accessible surface: 692.127	Positive charged surface: 380.268	Negative charged surface: 311.859	Volume: 391.25
Hydrophobic surface: 616.612	Hydrophilic surface: 75.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.