MMsINC Database Search


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MMsINC code: MMs02218176

Type: Neutral
Formula: C₉H₅NS₂

SMILES:

s1c2c(c3c(nc2)csc3)cc1

InChI:

InChI=1/C9H5NS2/c1-2-12-9-3-10-8-5-11-4-7(8)6(1)9/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2661 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: -3.1276	SlogP: 3.511	Reactive groups: 0

Topological Properties
Globularity: 1.91689e-07	Sterimol/B1: 2.18515	Sterimol/B2: 2.18549	Sterimol/B3: 3.22988
Sterimol/B4: 5.64281	Sterimol/L: 10.8428

Surface and Volume Properties
Accessible surface: 346.433	Positive charged surface: 133.605	Negative charged surface: 201.295	Volume: 166.75
Hydrophobic surface: 323.139	Hydrophilic surface: 23.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.