MMsINC Database Search


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MMsINC code: MMs01984207

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(CC(=O)Nc2ccc(cc2C)C)C1=S

InChI:

InChI=1/C18H16N2O2S3/c1-11-5-6-14(12(2)8-11)19-16(21)10-20-17(22)15(25-18(20)23)9-13-4-3-7-24-13/h3-9H,10H2,1-2H3,(H,19,21)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4 kcal/mol

Physical Properties
Molecular Weight: 388.536 g/mol	logS: -6.67544	SlogP: 4.20484	Reactive groups: 0

Topological Properties
Globularity: 0.0448312	Sterimol/B1: 2.37152	Sterimol/B2: 4.10183	Sterimol/B3: 4.52921
Sterimol/B4: 7.50701	Sterimol/L: 18.7743

Surface and Volume Properties
Accessible surface: 635.302	Positive charged surface: 296.542	Negative charged surface: 338.76	Volume: 343.25
Hydrophobic surface: 476.748	Hydrophilic surface: 158.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.