MMsINC Database Search


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MMsINC code: MMs02648986

Type: Neutral
Formula: C₉H₆N₂O₂S₂

SMILES:

s1c2c(nc1S(=O)(=O)CC#N)cccc2

InChI:

InChI=1/C9H6N2O2S2/c10-5-6-15(12,13)9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8529 kcal/mol

Physical Properties
Molecular Weight: 238.291 g/mol	logS: -3.18979	SlogP: 1.59358	Reactive groups: 0

Topological Properties
Globularity: 0.0541743	Sterimol/B1: 2.63437	Sterimol/B2: 3.0319	Sterimol/B3: 3.5527
Sterimol/B4: 4.79992	Sterimol/L: 14.1621

Surface and Volume Properties
Accessible surface: 412.625	Positive charged surface: 175.687	Negative charged surface: 236.938	Volume: 193.375
Hydrophobic surface: 245.262	Hydrophilic surface: 167.363

Pharmacophoric Properties
Hydrogen bond donors: 0	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.