MMsINC Database Search


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MMsINC code: MMs00874990

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S₃

SMILES:

s1c2c(nc1SCCNS(=O)(=O)c1ccccc1)cccc2

InChI:

InChI=1/C15H14N2O2S3/c18-22(19,12-6-2-1-3-7-12)16-10-11-20-15-17-13-8-4-5-9-14(13)21-15/h1-9,16H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1507 kcal/mol

Physical Properties
Molecular Weight: 350.487 g/mol	logS: -5.32545	SlogP: 3.3669	Reactive groups: 0

Topological Properties
Globularity: 0.0422988	Sterimol/B1: 2.8687	Sterimol/B2: 2.89428	Sterimol/B3: 5.414
Sterimol/B4: 6.04249	Sterimol/L: 18.0658

Surface and Volume Properties
Accessible surface: 580.541	Positive charged surface: 274.591	Negative charged surface: 305.95	Volume: 300.125
Hydrophobic surface: 424.566	Hydrophilic surface: 155.975

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.