MMsINC Database Search


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MMsINC code: MMs02767847

Type: Neutral
Formula: C₉H₅ClN₂O₂S

SMILES:

Clc1ncc(cc1)\C=C\1/SC(=O)NC/1=O

InChI:

InChI=1/C9H5ClN2O2S/c10-7-2-1-5(4-11-7)3-6-8(13)12-9(14)15-6/h1-4H,(H,12,13,14)/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3687 kcal/mol

Physical Properties
Molecular Weight: 240.67 g/mol	logS: -2.87807	SlogP: 2.0589	Reactive groups: 0

Topological Properties
Globularity: 0.0107677	Sterimol/B1: 2.097	Sterimol/B2: 2.86468	Sterimol/B3: 3.38513
Sterimol/B4: 4.6979	Sterimol/L: 13.1485

Surface and Volume Properties
Accessible surface: 393.248	Positive charged surface: 160.739	Negative charged surface: 232.508	Volume: 187.5
Hydrophobic surface: 202.796	Hydrophilic surface: 190.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.