MMsINC Database Search


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MMsINC code: MMs00829182

Type: Neutral
Formula: C₇H₄ClNOS

SMILES:

Clc1cc2SNC(=O)c2cc1

InChI:

InChI=1/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6688 kcal/mol

Physical Properties
Molecular Weight: 185.634 g/mol	logS: -3.54746	SlogP: 2.0905	Reactive groups: 0

Topological Properties
Globularity: 2.05987e-07	Sterimol/B1: 2.18271	Sterimol/B2: 2.18729	Sterimol/B3: 2.91761
Sterimol/B4: 5.047	Sterimol/L: 10.861

Surface and Volume Properties
Accessible surface: 327.048	Positive charged surface: 117.759	Negative charged surface: 209.289	Volume: 146.25
Hydrophobic surface: 244.281	Hydrophilic surface: 82.767

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.