MMsINC Database Search


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MMsINC code: MMs00145846

Type: Neutral
Formula: C₂₄H₂₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C24H26N2O5S/c1-4-31-21-12-10-20(11-13-21)26(32(28,29)23-14-8-18(2)9-15-23)17-24(27)25-19-6-5-7-22(16-19)30-3/h5-16H,4,17H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.12 kcal/mol

Physical Properties
Molecular Weight: 454.547 g/mol	logS: -6.02062	SlogP: 4.23632	Reactive groups: 0

Topological Properties
Globularity: 0.0723852	Sterimol/B1: 2.21364	Sterimol/B2: 3.71202	Sterimol/B3: 4.47672
Sterimol/B4: 13.6551	Sterimol/L: 19.4005

Surface and Volume Properties
Accessible surface: 757.229	Positive charged surface: 482.805	Negative charged surface: 274.424	Volume: 427.5
Hydrophobic surface: 637.551	Hydrophilic surface: 119.678

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.