MMsINC Database Search


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MMsINC code: MMs01389116

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1-c1ccccc1)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C23H24N2O4S/c1-17(25(30(3,27)28)19-13-15-20(29-2)16-14-19)23(26)24-22-12-8-7-11-21(22)18-9-5-4-6-10-18/h4-17H,1-3H3,(H,24,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.834 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -6.09884	SlogP: 4.1554	Reactive groups: 0

Topological Properties
Globularity: 0.125186	Sterimol/B1: 2.06387	Sterimol/B2: 4.83735	Sterimol/B3: 6.56777
Sterimol/B4: 7.28289	Sterimol/L: 17.5136

Surface and Volume Properties
Accessible surface: 671.525	Positive charged surface: 385.315	Negative charged surface: 282.271	Volume: 396.5
Hydrophobic surface: 577.366	Hydrophilic surface: 94.159

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.