MMsINC Database Search


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MMsINC code: MMs00107056

Type: Neutral
Formula: C₁₁H₉ClN₂OS

SMILES:

Clc1ccc(N)cc1NC(=O)c1sccc1

InChI:

InChI=1/C11H9ClN2OS/c12-8-4-3-7(13)6-9(8)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3081 kcal/mol

Physical Properties
Molecular Weight: 252.725 g/mol	logS: -3.61671	SlogP: 3.236	Reactive groups: 0

Topological Properties
Globularity: 0.0135124	Sterimol/B1: 2.27658	Sterimol/B2: 2.97289	Sterimol/B3: 3.48405
Sterimol/B4: 5.93242	Sterimol/L: 13.7381

Surface and Volume Properties
Accessible surface: 441.251	Positive charged surface: 197.49	Negative charged surface: 243.761	Volume: 216.375
Hydrophobic surface: 345.187	Hydrophilic surface: 96.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.