MMsINC Database Search


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MMsINC code: MMs02589426

Type: Neutral
Formula: C₁₂H₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)\C=C\1/SC(=O)N(CC(=O)N)C/1=O

InChI:

InChI=1/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)5-9-11(17)15(6-10(14)16)12(18)19-9/h1-5H,6H2,(H2,14,16)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2124 kcal/mol

Physical Properties
Molecular Weight: 296.734 g/mol	logS: -3.99752	SlogP: 1.8616	Reactive groups: 0

Topological Properties
Globularity: 0.0300701	Sterimol/B1: 2.54851	Sterimol/B2: 3.04143	Sterimol/B3: 3.2491
Sterimol/B4: 5.75826	Sterimol/L: 16.2669

Surface and Volume Properties
Accessible surface: 477.694	Positive charged surface: 211.328	Negative charged surface: 266.365	Volume: 240.5
Hydrophobic surface: 262.269	Hydrophilic surface: 215.425

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.