MMsINC Database Search


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MMsINC code: MMs02580306

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C18H23NO2S/c1-11-7-8-17(14(4)9-11)19-22(20,21)18-15(5)12(2)10-13(3)16(18)6/h7-10,19H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.137 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -4.94989	SlogP: 4.33792	Reactive groups: 0

Topological Properties
Globularity: 0.312217	Sterimol/B1: 2.54355	Sterimol/B2: 4.08087	Sterimol/B3: 6.11019
Sterimol/B4: 6.37829	Sterimol/L: 12.955

Surface and Volume Properties
Accessible surface: 530.294	Positive charged surface: 302.528	Negative charged surface: 227.766	Volume: 312.125
Hydrophobic surface: 469.903	Hydrophilic surface: 60.391

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.