MMsINC Database Search


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MMsINC code: MMs00179325

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C23H24N2O4S/c1-17-10-12-22(13-11-17)30(27,28)25(20-8-5-9-21(15-20)29-3)16-23(26)24-19-7-4-6-18(2)14-19/h4-15H,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.406 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -6.11695	SlogP: 4.14604	Reactive groups: 0

Topological Properties
Globularity: 0.0778808	Sterimol/B1: 2.48328	Sterimol/B2: 2.70177	Sterimol/B3: 5.55425
Sterimol/B4: 10.2733	Sterimol/L: 18.5118

Surface and Volume Properties
Accessible surface: 702.921	Positive charged surface: 415.811	Negative charged surface: 287.11	Volume: 398.125
Hydrophobic surface: 611.407	Hydrophilic surface: 91.514

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.