MMsINC Database Search


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MMsINC code: MMs01002873

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C)C)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C24H26N2O3S/c1-17-13-14-19(3)22(15-17)25-24(27)16-26(23-12-8-9-18(2)20(23)4)30(28,29)21-10-6-5-7-11-21/h5-15H,16H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.93 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.38751	SlogP: 4.75428	Reactive groups: 0

Topological Properties
Globularity: 0.169771	Sterimol/B1: 3.85223	Sterimol/B2: 5.34415	Sterimol/B3: 6.08874
Sterimol/B4: 7.56216	Sterimol/L: 15.5743

Surface and Volume Properties
Accessible surface: 653.952	Positive charged surface: 381.434	Negative charged surface: 272.518	Volume: 408.25
Hydrophobic surface: 592.351	Hydrophilic surface: 61.601

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.