MMsINC Database Search


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MMsINC code: MMs02780086

Type: Neutral
Formula: C₂₅H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)c1ccc(cc1)C(=O)Nc1ccccc1C(OCC)=O)C

InChI:

InChI=1/C25H26N2O5S/c1-4-32-25(29)22-7-5-6-8-23(22)26-24(28)20-13-15-21(16-14-20)27(33(3,30)31)17-19-11-9-18(2)10-12-19/h5-16H,4,17H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.938 kcal/mol

Physical Properties
Molecular Weight: 466.558 g/mol	logS: -6.21919	SlogP: 4.65662	Reactive groups: 0

Topological Properties
Globularity: 0.1233	Sterimol/B1: 2.5426	Sterimol/B2: 4.01386	Sterimol/B3: 6.73132
Sterimol/B4: 9.35652	Sterimol/L: 18.5124

Surface and Volume Properties
Accessible surface: 742.914	Positive charged surface: 438.426	Negative charged surface: 304.489	Volume: 433.75
Hydrophobic surface: 595.508	Hydrophilic surface: 147.406

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: 0

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Ions/Tautomers related molecules: no related molecules available.