MMsINC Database Search


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MMsINC code: MMs00045508

Type: Neutral
Formula: C₁₀H₇Cl₂NOS₂

SMILES:

Clc1sc(Cl)cc1CSc1[n+]([O-])cccc1

InChI:

InChI=1/C10H7Cl2NOS2/c11-8-5-7(10(12)16-8)6-15-9-3-1-2-4-13(9)14/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4945 kcal/mol

Physical Properties
Molecular Weight: 292.21 g/mol	logS: -5.30544	SlogP: 4.247	Reactive groups: 0

Topological Properties
Globularity: 0.0833439	Sterimol/B1: 2.4775	Sterimol/B2: 4.12669	Sterimol/B3: 4.26667
Sterimol/B4: 5.62745	Sterimol/L: 14.5599

Surface and Volume Properties
Accessible surface: 466.187	Positive charged surface: 132.948	Negative charged surface: 333.238	Volume: 229.5
Hydrophobic surface: 399.205	Hydrophilic surface: 66.982

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.