MMsINC Database Search


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MMsINC code: MMs02724425

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.261 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -5.62678	SlogP: 4.4877	Reactive groups: 0

Topological Properties
Globularity: 0.0688147	Sterimol/B1: 2.59164	Sterimol/B2: 4.08785	Sterimol/B3: 5.5272
Sterimol/B4: 7.56923	Sterimol/L: 17.2077

Surface and Volume Properties
Accessible surface: 711.161	Positive charged surface: 405.036	Negative charged surface: 306.126	Volume: 410.125
Hydrophobic surface: 591.789	Hydrophilic surface: 119.372

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.