MMsINC Database Search


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MMsINC code: MMs01991731

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1ccc(-n2ccnc2SCC(=O)Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C19H16ClN3O3S/c20-13-1-4-15(5-2-13)23-8-7-21-19(23)27-12-18(24)22-14-3-6-16-17(11-14)26-10-9-25-16/h1-8,11H,9-10,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.176 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -6.31043	SlogP: 4.0277	Reactive groups: 0

Topological Properties
Globularity: 0.0287308	Sterimol/B1: 2.49443	Sterimol/B2: 4.14925	Sterimol/B3: 5.90918
Sterimol/B4: 6.24014	Sterimol/L: 19.0863

Surface and Volume Properties
Accessible surface: 656.925	Positive charged surface: 396.141	Negative charged surface: 260.784	Volume: 350
Hydrophobic surface: 537.104	Hydrophilic surface: 119.821

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.