MMsINC Database Search


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MMsINC code: MMs00901318

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C24H26N2O3S/c1-18-3-7-20(8-4-18)15-16-25-24(27)22-11-9-21(10-12-22)17-26-30(28,29)23-13-5-19(2)6-14-23/h3-14,26H,15-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1902 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -5.9141	SlogP: 4.02081	Reactive groups: 0

Topological Properties
Globularity: 0.0264466	Sterimol/B1: 3.37625	Sterimol/B2: 3.39539	Sterimol/B3: 3.98027
Sterimol/B4: 5.33989	Sterimol/L: 25.2426

Surface and Volume Properties
Accessible surface: 754.372	Positive charged surface: 422.27	Negative charged surface: 332.102	Volume: 410.375
Hydrophobic surface: 630.354	Hydrophilic surface: 124.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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.