MMsINC Database Search


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MMsINC code: MMs02760466

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S₃

SMILES:

s1cccc1CNC(=O)c1cccnc1SCCS(=O)(=O)c1ccccc1

InChI:

InChI=1/C19H18N2O3S3/c22-18(21-14-15-6-5-11-25-15)17-9-4-10-20-19(17)26-12-13-27(23,24)16-7-2-1-3-8-16/h1-11H,12-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7378 kcal/mol

Physical Properties
Molecular Weight: 418.562 g/mol	logS: -5.11513	SlogP: 3.9055	Reactive groups: 0

Topological Properties
Globularity: 0.0332034	Sterimol/B1: 2.24859	Sterimol/B2: 3.65728	Sterimol/B3: 3.84921
Sterimol/B4: 8.41574	Sterimol/L: 21.0547

Surface and Volume Properties
Accessible surface: 689.568	Positive charged surface: 360.203	Negative charged surface: 329.365	Volume: 367.25
Hydrophobic surface: 559.97	Hydrophilic surface: 129.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.