MMsINC Database Search


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MMsINC code: MMs01991730

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C19H18ClN3O3S/c1-25-15-7-8-16(17(11-15)26-2)22-18(24)12-27-19-21-9-10-23(19)14-5-3-13(20)4-6-14/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.49 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -6.16159	SlogP: 4.2737	Reactive groups: 0

Topological Properties
Globularity: 0.0251278	Sterimol/B1: 2.72143	Sterimol/B2: 3.12236	Sterimol/B3: 3.71481
Sterimol/B4: 8.79048	Sterimol/L: 18.0322

Surface and Volume Properties
Accessible surface: 674.312	Positive charged surface: 433.86	Negative charged surface: 240.452	Volume: 359.5
Hydrophobic surface: 566.49	Hydrophilic surface: 107.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.