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MMsINC code: MMs00479703

Type: Tautomer
Formula: C₂₀H₁₉NO₂S₂

SMILES:

S(C(=S)N(C)c1ccccc1)C1C(=O)CC(CC1=O)c1ccccc1

InChI:

InChI=1/C20H19NO2S2/c1-21(16-10-6-3-7-11-16)20(24)25-19-17(22)12-15(13-18(19)23)14-8-4-2-5-9-14/h2-11,15,19H,12-13H2,1H3/t15-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.568 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -6.28003	SlogP: 4.2253	Reactive groups: 0

Topological Properties
Globularity: 0.0868733	Sterimol/B1: 2.26358	Sterimol/B2: 3.59034	Sterimol/B3: 6.16653
Sterimol/B4: 6.21923	Sterimol/L: 17.7894

Surface and Volume Properties
Accessible surface: 604.405	Positive charged surface: 336.982	Negative charged surface: 267.423	Volume: 344.875
Hydrophobic surface: 488.9	Hydrophilic surface: 115.505

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00479700
AURORAFEINCHEMIE-ZINC06667207