MMsINC Database Search


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MMsINC code: MMs02268725

Type: Neutral
Formula: C₉H₅NS₂

SMILES:

s1c2ncc3c(c2cc1)csc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8165 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: -3.9233	SlogP: 3.511	Reactive groups: 0

Topological Properties
Globularity: 1.60918e-07	Sterimol/B1: 2.18485	Sterimol/B2: 2.18541	Sterimol/B3: 3.54443
Sterimol/B4: 4.69945	Sterimol/L: 10.9585

Surface and Volume Properties
Accessible surface: 346.467	Positive charged surface: 127.716	Negative charged surface: 201.412	Volume: 166.875
Hydrophobic surface: 321.669	Hydrophilic surface: 24.798

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.