MMsINC Database Search


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MMsINC code: MMs02776208

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)NCc1ccccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.156 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -5.50467	SlogP: 4.43262	Reactive groups: 0

Topological Properties
Globularity: 0.0739395	Sterimol/B1: 3.08203	Sterimol/B2: 3.56007	Sterimol/B3: 4.45631
Sterimol/B4: 7.06181	Sterimol/L: 18.5757

Surface and Volume Properties
Accessible surface: 700.675	Positive charged surface: 419.303	Negative charged surface: 281.373	Volume: 416.125
Hydrophobic surface: 589.018	Hydrophilic surface: 111.657

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.