MMsINC Database Search


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MMsINC code: MMs03855258

Type: Neutral
Formula: C₂₂H₂₁NO₂S₂

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N=C1SCC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H21NO2S2/c1-22(2,3)17-11-9-16(10-12-17)18(24)14-26-21-23-20(25)19(27-21)13-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.385 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -8.51088	SlogP: 5.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0140509	Sterimol/B1: 2.34092	Sterimol/B2: 4.32858	Sterimol/B3: 4.86283
Sterimol/B4: 4.88043	Sterimol/L: 21.8314

Surface and Volume Properties
Accessible surface: 673.107	Positive charged surface: 351.383	Negative charged surface: 321.724	Volume: 376.375
Hydrophobic surface: 462.019	Hydrophilic surface: 211.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.