MMsINC Database Search


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MMsINC code: MMs02776116

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C23H24N2O3S/c1-18-7-9-20(10-8-18)17-23(26)25-21-11-13-22(14-12-21)29(27,28)24-16-15-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7467 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.55761	SlogP: 3.69716	Reactive groups: 0

Topological Properties
Globularity: 0.0445424	Sterimol/B1: 3.10033	Sterimol/B2: 4.62328	Sterimol/B3: 5.25346
Sterimol/B4: 5.57396	Sterimol/L: 21.8959

Surface and Volume Properties
Accessible surface: 720.771	Positive charged surface: 414.631	Negative charged surface: 306.14	Volume: 392
Hydrophobic surface: 601.74	Hydrophilic surface: 119.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.