MMsINC Database Search


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MMsINC code: MMs01522811

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NCCC

InChI:

InChI=1/C24H26N2O4S/c1-3-16-25-24(27)20-10-7-11-23(17-20)31(28,29)26(18-19-8-5-4-6-9-19)21-12-14-22(30-2)15-13-21/h4-15,17H,3,16,18H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4646 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -5.61569	SlogP: 4.4969	Reactive groups: 0

Topological Properties
Globularity: 0.0741949	Sterimol/B1: 2.50327	Sterimol/B2: 5.74272	Sterimol/B3: 6.63816
Sterimol/B4: 7.52351	Sterimol/L: 18.7218

Surface and Volume Properties
Accessible surface: 727.751	Positive charged surface: 463.131	Negative charged surface: 264.62	Volume: 418.5
Hydrophobic surface: 609.279	Hydrophilic surface: 118.472

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: 1

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Ions/Tautomers related molecules: no related molecules available.