MMsINC Database Search


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MMsINC code: MMs00885487

Type: Neutral
Formula: C₂₄H₁₉NO₄S

SMILES:

S(=O)(=O)(c1c2c(ncc1C(=O)c1ccccc1)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C24H19NO4S/c1-2-29-18-12-14-19(15-13-18)30(27,28)24-20-10-6-7-11-22(20)25-16-21(24)23(26)17-8-4-3-5-9-17/h3-16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.564 kcal/mol

Physical Properties
Molecular Weight: 417.485 g/mol	logS: -6.38837	SlogP: 4.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0991348	Sterimol/B1: 4.07032	Sterimol/B2: 4.18134	Sterimol/B3: 4.40054
Sterimol/B4: 8.8895	Sterimol/L: 17.4122

Surface and Volume Properties
Accessible surface: 651.475	Positive charged surface: 362.865	Negative charged surface: 284.998	Volume: 377.625
Hydrophobic surface: 543.526	Hydrophilic surface: 107.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.