MMsINC Database Search


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MMsINC code: MMs02907717

Type: Neutral
Formula: C₂₃H₁₉N₃O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2cc3c4c(n(c3cc2)CC)cccc4)C(=O)c2c1cccc2

InChI:

InChI=1/C23H19N3O4S/c1-2-25-19-9-5-3-7-16(19)18-13-15(11-12-20(18)25)24-22(27)14-26-23(28)17-8-4-6-10-21(17)31(26,29)30/h3-13H,2,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.452 kcal/mol

Physical Properties
Molecular Weight: 433.488 g/mol	logS: -6.1807	SlogP: 3.864	Reactive groups: 0

Topological Properties
Globularity: 0.0516208	Sterimol/B1: 4.28291	Sterimol/B2: 4.31194	Sterimol/B3: 4.32964
Sterimol/B4: 7.11669	Sterimol/L: 18.7052

Surface and Volume Properties
Accessible surface: 680.6	Positive charged surface: 353.868	Negative charged surface: 315.073	Volume: 383
Hydrophobic surface: 517.835	Hydrophilic surface: 162.765

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.