MMsINC Database Search


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MMsINC code: MMs03371740

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(O\C(\n1nnc2c1cccc2)=C/CCc1ccccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O3S/c1-18-14-16-20(17-15-18)30(27,28)29-23(13-7-10-19-8-3-2-4-9-19)26-22-12-6-5-11-21(22)24-25-26/h2-6,8-9,11-17H,7,10H2,1H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.424 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -6.24447	SlogP: 4.57639	Reactive groups: 0

Topological Properties
Globularity: 0.064502	Sterimol/B1: 3.34132	Sterimol/B2: 4.45533	Sterimol/B3: 4.69323
Sterimol/B4: 8.01824	Sterimol/L: 19.4821

Surface and Volume Properties
Accessible surface: 696.909	Positive charged surface: 344.716	Negative charged surface: 352.194	Volume: 389.5
Hydrophobic surface: 593.746	Hydrophilic surface: 103.163

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.