MMsINC Database Search


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MMsINC code: MMs01292563

Type: Neutral
Formula: C₁₂H₁₀ClNOS₂

SMILES:

Clc1sc(cc1)C(=O)Nc1cc(SC)ccc1

InChI:

InChI=1/C12H10ClNOS2/c1-16-9-4-2-3-8(7-9)14-12(15)10-5-6-11(13)17-10/h2-7H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9491 kcal/mol

Physical Properties
Molecular Weight: 283.803 g/mol	logS: -5.22849	SlogP: 4.3757	Reactive groups: 0

Topological Properties
Globularity: 0.0162063	Sterimol/B1: 2.6572	Sterimol/B2: 2.72404	Sterimol/B3: 2.75243
Sterimol/B4: 5.85654	Sterimol/L: 16.3476

Surface and Volume Properties
Accessible surface: 491.235	Positive charged surface: 190.963	Negative charged surface: 300.272	Volume: 242.875
Hydrophobic surface: 406.761	Hydrophilic surface: 84.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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.