MMsINC Database Search


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MMsINC code: MMs02002203

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C20H17N3O3S/c1-2-25-16-10-6-4-8-14(16)23-17(24)11-27-20-19-18(21-12-22-20)13-7-3-5-9-15(13)26-19/h3-10,12H,2,11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0208 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -7.25523	SlogP: 4.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0120981	Sterimol/B1: 2.0885	Sterimol/B2: 2.32042	Sterimol/B3: 3.59949
Sterimol/B4: 8.62857	Sterimol/L: 19.878

Surface and Volume Properties
Accessible surface: 656.46	Positive charged surface: 416.434	Negative charged surface: 234.633	Volume: 345.5
Hydrophobic surface: 478.237	Hydrophilic surface: 178.223

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.