MMsINC Database Search


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MMsINC code: MMs00113268

Type: Neutral
Formula: C₁₂H₉ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)c1sccc1

InChI:

InChI=1/C12H9ClN2O2S/c13-9-4-1-3-8(7-9)11(16)14-15-12(17)10-5-2-6-18-10/h1-7H,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.857 kcal/mol

Physical Properties
Molecular Weight: 280.735 g/mol	logS: -4.12436	SlogP: 2.4763	Reactive groups: 0

Topological Properties
Globularity: 1.91138e-07	Sterimol/B1: 2.17857	Sterimol/B2: 2.19143	Sterimol/B3: 2.94551
Sterimol/B4: 6.03017	Sterimol/L: 16.0126

Surface and Volume Properties
Accessible surface: 480.997	Positive charged surface: 177.383	Negative charged surface: 303.614	Volume: 238.375
Hydrophobic surface: 385.339	Hydrophilic surface: 95.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.