MMsINC Database Search


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MMsINC code: MMs00186472

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1cc(cc(c1)C)C)C

InChI:

InChI=1/C23H24N2O3S/c1-17-13-18(2)15-20(14-17)24-23(26)21-11-7-8-12-22(21)25(29(3,27)28)16-19-9-5-4-6-10-19/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)=123.074 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.98417	SlogP: 4.78834	Reactive groups: 0

Topological Properties
Globularity: 0.199743	Sterimol/B1: 4.32129	Sterimol/B2: 4.42183	Sterimol/B3: 4.8071
Sterimol/B4: 6.36164	Sterimol/L: 14.5396

Surface and Volume Properties
Accessible surface: 609.245	Positive charged surface: 368.625	Negative charged surface: 240.62	Volume: 389
Hydrophobic surface: 552.028	Hydrophilic surface: 57.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.