MMsINC Database Search


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MMsINC code: MMs03332364

Type: Neutral
Formula: C₈H₇NOS₂

SMILES:

s1c2c([n+]([O-])c1SC)cccc2

InChI:

InChI=1/C8H7NOS2/c1-11-8-9(10)6-4-2-3-5-7(6)12-8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3103 kcal/mol

Physical Properties
Molecular Weight: 197.282 g/mol	logS: -4.02642	SlogP: 2.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0103305	Sterimol/B1: 2.37446	Sterimol/B2: 2.37593	Sterimol/B3: 3.74676
Sterimol/B4: 4.86864	Sterimol/L: 12.2609

Surface and Volume Properties
Accessible surface: 365.892	Positive charged surface: 141.959	Negative charged surface: 223.933	Volume: 168.25
Hydrophobic surface: 288.559	Hydrophilic surface: 77.333

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.