MMsINC Database Search


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MMsINC code: MMs02150971

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S₃

SMILES:

s1cccc1-c1scc(n1)CNS(=O)(=O)c1cc2CCOc2cc1

InChI:

InChI=1/C16H14N2O3S3/c19-24(20,13-3-4-14-11(8-13)5-6-21-14)17-9-12-10-23-16(18-12)15-2-1-7-22-15/h1-4,7-8,10,17H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7796 kcal/mol

Physical Properties
Molecular Weight: 378.497 g/mol	logS: -4.55577	SlogP: 3.55137	Reactive groups: 0

Topological Properties
Globularity: 0.0636031	Sterimol/B1: 3.64914	Sterimol/B2: 4.1377	Sterimol/B3: 4.5593
Sterimol/B4: 5.53389	Sterimol/L: 18.6821

Surface and Volume Properties
Accessible surface: 601.412	Positive charged surface: 297.197	Negative charged surface: 304.214	Volume: 317.875
Hydrophobic surface: 484.97	Hydrophilic surface: 116.442

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.