MMsINC Database Search


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MMsINC code: MMs00893736

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)CNc1nc(SCC(OCC)=O)nc2c1cccc2

InChI:

InChI=1/C19H18ClN3O2S/c1-2-25-17(24)12-26-19-22-16-6-4-3-5-15(16)18(23-19)21-11-13-7-9-14(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2675 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -7.10285	SlogP: 4.8169	Reactive groups: 1

Topological Properties
Globularity: 0.0275676	Sterimol/B1: 3.30405	Sterimol/B2: 3.61797	Sterimol/B3: 3.61905
Sterimol/B4: 7.93979	Sterimol/L: 21.8814

Surface and Volume Properties
Accessible surface: 679.124	Positive charged surface: 374.48	Negative charged surface: 299.237	Volume: 352.5
Hydrophobic surface: 529.216	Hydrophilic surface: 149.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.