MMsINC Database Search


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MMsINC code: MMs02754684

Type: Neutral
Formula: C₂₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C26H22N2O3S/c1-28(24-10-6-3-7-11-24)32(30,31)25-18-16-23(17-19-25)27-26(29)22-14-12-21(13-15-22)20-8-4-2-5-9-20/h2-19H,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.299 kcal/mol

Physical Properties
Molecular Weight: 442.539 g/mol	logS: -7.51867	SlogP: 5.431	Reactive groups: 0

Topological Properties
Globularity: 0.0451881	Sterimol/B1: 2.19578	Sterimol/B2: 4.06504	Sterimol/B3: 4.54611
Sterimol/B4: 7.24695	Sterimol/L: 22.4431

Surface and Volume Properties
Accessible surface: 709.387	Positive charged surface: 360.283	Negative charged surface: 338.678	Volume: 414.75
Hydrophobic surface: 617.696	Hydrophilic surface: 91.691

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.