MMsINC Database Search


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MMsINC code: MMs01524421

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C23H24N2O4S/c1-17(18-8-5-4-6-9-18)24-23(26)19-10-7-11-22(16-19)30(27,28)25(2)20-12-14-21(29-3)15-13-20/h4-17H,1-3H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6653 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.41392	SlogP: 4.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0608718	Sterimol/B1: 3.10462	Sterimol/B2: 3.28626	Sterimol/B3: 5.03641
Sterimol/B4: 6.60427	Sterimol/L: 20.3208

Surface and Volume Properties
Accessible surface: 712.493	Positive charged surface: 427.787	Negative charged surface: 284.706	Volume: 400.75
Hydrophobic surface: 598.411	Hydrophilic surface: 114.082

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