MMsINC Database Search


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MMsINC code: MMs01811865

Type: Neutral
Formula: C₂₂H₃₁NO₃S

SMILES:

S(=O)(=O)(NCCC(C(C)C)c1ccc(OC(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H31NO3S/c1-16(2)22(19-8-10-20(11-9-19)26-17(3)4)14-15-23-27(24,25)21-12-6-18(5)7-13-21/h6-13,16-17,22-23H,14-15H2,1-5H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2315 kcal/mol

Physical Properties
Molecular Weight: 389.56 g/mol	logS: -5.97838	SlogP: 4.89042	Reactive groups: 0

Topological Properties
Globularity: 0.146399	Sterimol/B1: 2.28529	Sterimol/B2: 3.47185	Sterimol/B3: 7.2614
Sterimol/B4: 9.82693	Sterimol/L: 16.5083

Surface and Volume Properties
Accessible surface: 699.618	Positive charged surface: 435.018	Negative charged surface: 264.6	Volume: 392.625
Hydrophobic surface: 529.303	Hydrophilic surface: 170.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.