MMsINC Database Search


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MMsINC code: MMs02066541

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1ccc(cc1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C22H24N2O3S/c1-16-6-8-18(9-7-16)22-20-5-4-12-23(20)13-14-24(22)28(25,26)19-10-11-21(27-3)17(2)15-19/h4-12,15,22H,13-14H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.771 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -4.158	SlogP: 4.26934	Reactive groups: 0

Topological Properties
Globularity: 0.10729	Sterimol/B1: 2.08732	Sterimol/B2: 3.41147	Sterimol/B3: 4.57129
Sterimol/B4: 10.6856	Sterimol/L: 15.8128

Surface and Volume Properties
Accessible surface: 633.748	Positive charged surface: 420.59	Negative charged surface: 213.158	Volume: 375
Hydrophobic surface: 573.116	Hydrophilic surface: 60.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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.