MMsINC Database Search


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MMsINC code: MMs00156028

Type: Neutral
Formula: C₂₃H₃₃NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C23H33NO2S/c1-16(2)20-14-21(17(3)4)23(22(15-20)18(5)6)27(25,26)24-13-12-19-10-8-7-9-11-19/h7-11,14-18,24H,12-13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.704 kcal/mol

Physical Properties
Molecular Weight: 387.588 g/mol	logS: -6.93841	SlogP: 5.57777	Reactive groups: 0

Topological Properties
Globularity: 0.272234	Sterimol/B1: 2.29963	Sterimol/B2: 4.31713	Sterimol/B3: 6.07097
Sterimol/B4: 8.43134	Sterimol/L: 15.1702

Surface and Volume Properties
Accessible surface: 673.006	Positive charged surface: 432.641	Negative charged surface: 240.365	Volume: 400.25
Hydrophobic surface: 509.762	Hydrophilic surface: 163.244

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.