MMsINC Database Search


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MMsINC code: MMs00261337

Type: Neutral
Formula: C₂₃H₃₃NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C23H33NO2S/c1-8-18-11-9-10-12-22(18)24-27(25,26)23-20(16(4)5)13-19(15(2)3)14-21(23)17(6)7/h9-17,24H,8H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.85 kcal/mol

Physical Properties
Molecular Weight: 387.588 g/mol	logS: -7.60859	SlogP: 6.41997	Reactive groups: 0

Topological Properties
Globularity: 0.415463	Sterimol/B1: 2.87633	Sterimol/B2: 4.07768	Sterimol/B3: 6.73499
Sterimol/B4: 7.68156	Sterimol/L: 13.1667

Surface and Volume Properties
Accessible surface: 603.441	Positive charged surface: 391.181	Negative charged surface: 212.26	Volume: 394.375
Hydrophobic surface: 442.363	Hydrophilic surface: 161.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.