MMsINC Database Search


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MMsINC code: MMs02877629

Type: Neutral
Formula: C₁₀H₉NOS₂

SMILES:

S1CCN=C1SC(=O)c1ccccc1

InChI:

InChI=1/C10H9NOS2/c12-9(8-4-2-1-3-5-8)14-10-11-6-7-13-10/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3617 kcal/mol

Physical Properties
Molecular Weight: 223.32 g/mol	logS: -4.41639	SlogP: 2.6628	Reactive groups: 0

Topological Properties
Globularity: 0.01046	Sterimol/B1: 2.38073	Sterimol/B2: 2.38237	Sterimol/B3: 3.67264
Sterimol/B4: 3.98186	Sterimol/L: 14.0965

Surface and Volume Properties
Accessible surface: 417.046	Positive charged surface: 226.014	Negative charged surface: 191.031	Volume: 201.5
Hydrophobic surface: 297.045	Hydrophilic surface: 120.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.