MMsINC Database Search


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MMsINC code: MMs00920242

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc(c1)-c1sccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.386 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -4.8502	SlogP: 4.2529	Reactive groups: 0

Topological Properties
Globularity: 0.0374554	Sterimol/B1: 3.23111	Sterimol/B2: 3.61781	Sterimol/B3: 3.62059
Sterimol/B4: 5.34891	Sterimol/L: 19.0112

Surface and Volume Properties
Accessible surface: 547.094	Positive charged surface: 235.766	Negative charged surface: 311.328	Volume: 278
Hydrophobic surface: 462.879	Hydrophilic surface: 84.215

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.