MMsINC Database Search


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MMsINC code: MMs00920053

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCc1sccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6681 kcal/mol

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

Topological Properties
Globularity: 0.0184263	Sterimol/B1: 2.43672	Sterimol/B2: 3.34541	Sterimol/B3: 3.86792
Sterimol/B4: 5.91129	Sterimol/L: 17.9739

Surface and Volume Properties
Accessible surface: 547.146	Positive charged surface: 226.881	Negative charged surface: 320.265	Volume: 276.125
Hydrophobic surface: 463.19	Hydrophilic surface: 83.956

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.