MMsINC Database Search


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MMsINC code: MMs01340719

Type: Neutral
Formula: C₁₄H₁₁NO₂S₂

SMILES:

s1c2c(nc1CS(=O)(=O)c1ccccc1)cccc2

InChI:

InChI=1/C14H11NO2S2/c16-19(17,11-6-2-1-3-7-11)10-14-15-12-8-4-5-9-13(12)18-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9867 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.8104	SlogP: 3.5366	Reactive groups: 0

Topological Properties
Globularity: 0.0222008	Sterimol/B1: 2.59596	Sterimol/B2: 3.53406	Sterimol/B3: 3.7998
Sterimol/B4: 4.08718	Sterimol/L: 16.4551

Surface and Volume Properties
Accessible surface: 493.846	Positive charged surface: 234.125	Negative charged surface: 259.721	Volume: 250.625
Hydrophobic surface: 423.626	Hydrophilic surface: 70.22

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

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Ions/Tautomers related molecules: no related molecules available.