MMsINC Database Search


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MMsINC code: MMs01485725

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(C(C(=O)NCc1cc2OCOc2cc1)C)c1ncnc2c1cccc2

InChI:

InChI=1/C19H17N3O3S/c1-12(26-19-14-4-2-3-5-15(14)21-10-22-19)18(23)20-9-13-6-7-16-17(8-13)25-11-24-16/h2-8,10,12H,9,11H2,1H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8327 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.68986	SlogP: 3.4219	Reactive groups: 0

Topological Properties
Globularity: 0.0431827	Sterimol/B1: 2.44222	Sterimol/B2: 3.95573	Sterimol/B3: 4.98692
Sterimol/B4: 5.91542	Sterimol/L: 20.275

Surface and Volume Properties
Accessible surface: 625.779	Positive charged surface: 386.105	Negative charged surface: 234.094	Volume: 334
Hydrophobic surface: 424.003	Hydrophilic surface: 201.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.