MMsINC Database Search


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MMsINC code: MMs03038530

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c([nH]c(-c3ccc(cc3)C(C)C)c2C=O)cc1

InChI:

InChI=1/C22H24N2O3S/c1-15(2)16-5-7-17(8-6-16)22-20(14-25)19-13-18(9-10-21(19)23-22)28(26,27)24-11-3-4-12-24/h5-10,13-15,23H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1353 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -6.04637	SlogP: 4.5553	Reactive groups: 1

Topological Properties
Globularity: 0.0536774	Sterimol/B1: 2.43931	Sterimol/B2: 3.89215	Sterimol/B3: 5.64674
Sterimol/B4: 6.08974	Sterimol/L: 19.2446

Surface and Volume Properties
Accessible surface: 656.442	Positive charged surface: 413.644	Negative charged surface: 237.515	Volume: 375.5
Hydrophobic surface: 493.642	Hydrophilic surface: 162.8

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