MMsINC Database Search


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MMsINC code: MMs02774418

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(=O)NCCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H24N2O4S/c1-25(30(27,28)20-8-4-3-5-9-20)22-11-7-6-10-21(22)23(26)24-17-16-18-12-14-19(29-2)15-13-18/h3-15H,16-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.543 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.14818	SlogP: 3.49277	Reactive groups: 0

Topological Properties
Globularity: 0.058458	Sterimol/B1: 2.0785	Sterimol/B2: 4.57177	Sterimol/B3: 6.37165
Sterimol/B4: 7.05588	Sterimol/L: 21.0066

Surface and Volume Properties
Accessible surface: 699.435	Positive charged surface: 442.289	Negative charged surface: 257.145	Volume: 399.375
Hydrophobic surface: 624.089	Hydrophilic surface: 75.346

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.