MMsINC Database Search


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MMsINC code: MMs00919732

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)NCc1sccc1

InChI:

InChI=1/C15H11ClN2O2S/c16-11-5-3-10(4-6-11)14-8-13(18-20-14)15(19)17-9-12-2-1-7-21-12/h1-8H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6031 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -5.03432	SlogP: 4.2529	Reactive groups: 0

Topological Properties
Globularity: 0.0182666	Sterimol/B1: 2.78174	Sterimol/B2: 2.94965	Sterimol/B3: 4.43176
Sterimol/B4: 5.12017	Sterimol/L: 19.1782

Surface and Volume Properties
Accessible surface: 549.051	Positive charged surface: 231.248	Negative charged surface: 317.803	Volume: 275.5
Hydrophobic surface: 461.568	Hydrophilic surface: 87.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.