MMsINC Database Search


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MMsINC code: MMs00700785

Type: Neutral
Formula: C₉H₉NOS₂

SMILES:

s1c2c(nc1SCCO)cccc2

InChI:

InChI=1/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6559 kcal/mol

Physical Properties
Molecular Weight: 211.309 g/mol	logS: -3.49059	SlogP: 2.3807	Reactive groups: 0

Topological Properties
Globularity: 0.010953	Sterimol/B1: 2.3739	Sterimol/B2: 2.37628	Sterimol/B3: 3.39488
Sterimol/B4: 4.46733	Sterimol/L: 14.2587

Surface and Volume Properties
Accessible surface: 407.765	Positive charged surface: 222.317	Negative charged surface: 185.447	Volume: 189.625
Hydrophobic surface: 280.82	Hydrophilic surface: 126.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.