MMsINC Database Search


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MMsINC code: MMs01391117

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C23H24N2O4S/c1-16-8-9-17(2)22(14-16)24-23(26)18-6-5-7-21(15-18)30(27,28)25(3)19-10-12-20(29-4)13-11-19/h5-15H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.347 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.77706	SlogP: 4.38944	Reactive groups: 0

Topological Properties
Globularity: 0.0545669	Sterimol/B1: 2.31518	Sterimol/B2: 3.55789	Sterimol/B3: 5.60865
Sterimol/B4: 7.73989	Sterimol/L: 20.3461

Surface and Volume Properties
Accessible surface: 701.851	Positive charged surface: 437.538	Negative charged surface: 264.313	Volume: 399.25
Hydrophobic surface: 613.265	Hydrophilic surface: 88.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.