MMsINC Database Search


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MMsINC code: MMs02667622

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂S

SMILES:

Clc1cc(NC(=O)c2sccc2)ccc1N1CCOCC1

InChI:

InChI=1/C15H15ClN2O2S/c16-12-10-11(17-15(19)14-2-1-9-21-14)3-4-13(12)18-5-7-20-8-6-18/h1-4,9-10H,5-8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.324 kcal/mol

Physical Properties
Molecular Weight: 322.816 g/mol	logS: -4.11472	SlogP: 3.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0450892	Sterimol/B1: 2.93123	Sterimol/B2: 3.3718	Sterimol/B3: 3.54294
Sterimol/B4: 5.65285	Sterimol/L: 16.8682

Surface and Volume Properties
Accessible surface: 536.304	Positive charged surface: 300.459	Negative charged surface: 235.845	Volume: 285
Hydrophobic surface: 470.521	Hydrophilic surface: 65.783

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.