MMsINC Database Search


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MMsINC code: MMs02082290

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)Cc2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H24N2O3S/c27-24(18-19-8-10-21(11-9-19)20-6-2-1-3-7-20)25-22-12-14-23(15-13-22)26-16-4-5-17-30(26,28)29/h1-3,6-15H,4-5,16-18H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.764 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.30866	SlogP: 4.46477	Reactive groups: 0

Topological Properties
Globularity: 0.044533	Sterimol/B1: 2.81264	Sterimol/B2: 3.6582	Sterimol/B3: 4.02816
Sterimol/B4: 7.45057	Sterimol/L: 20.7384

Surface and Volume Properties
Accessible surface: 703.495	Positive charged surface: 394.517	Negative charged surface: 297.907	Volume: 394.25
Hydrophobic surface: 609.126	Hydrophilic surface: 94.369

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.