MMsINC Database Search


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MMsINC code: MMs00609914

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1NC(=S)NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C16H15ClN2O2S/c1-2-21-12-7-5-6-11(10-12)15(20)19-16(22)18-14-9-4-3-8-13(14)17/h3-10H,2H2,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.073 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.93024	SlogP: 3.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0153943	Sterimol/B1: 2.7487	Sterimol/B2: 3.02289	Sterimol/B3: 3.16438
Sterimol/B4: 5.93337	Sterimol/L: 19.3849

Surface and Volume Properties
Accessible surface: 578.109	Positive charged surface: 299.252	Negative charged surface: 278.857	Volume: 299
Hydrophobic surface: 446.505	Hydrophilic surface: 131.604

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.