MMsINC Database Search


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MMsINC code: MMs00208190

Type: Neutral
Formula: C₂₃H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(ccc1OC)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O4S/c1-17-7-10-20(11-8-17)31(28,29)26(21-14-18(2)9-12-22(21)30-3)16-23(27)25-15-19-6-4-5-13-24-19/h4-14H,15-16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.322 kcal/mol

Physical Properties
Molecular Weight: 439.536 g/mol	logS: -4.95577	SlogP: 3.48514	Reactive groups: 0

Topological Properties
Globularity: 0.0938799	Sterimol/B1: 2.27065	Sterimol/B2: 4.03542	Sterimol/B3: 4.90304
Sterimol/B4: 11.1385	Sterimol/L: 17.8466

Surface and Volume Properties
Accessible surface: 713.584	Positive charged surface: 456.494	Negative charged surface: 257.09	Volume: 413.5
Hydrophobic surface: 612.777	Hydrophilic surface: 100.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.