MMsINC Database Search


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MMsINC code: MMs01536576

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(C(C(=O)Nc1cc2OCOc2cc1)C)c1nc(nc2c1cccc2)C

InChI:

InChI=1/C19H17N3O3S/c1-11(18(23)22-13-7-8-16-17(9-13)25-10-24-16)26-19-14-5-3-4-6-15(14)20-12(2)21-19/h3-9,11H,10H2,1-2H3,(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4414 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.73811	SlogP: 3.78622	Reactive groups: 0

Topological Properties
Globularity: 0.0231867	Sterimol/B1: 2.0026	Sterimol/B2: 2.5521	Sterimol/B3: 4.56274
Sterimol/B4: 8.7893	Sterimol/L: 18.1068

Surface and Volume Properties
Accessible surface: 612.827	Positive charged surface: 370.569	Negative charged surface: 237.148	Volume: 331.5
Hydrophobic surface: 449.402	Hydrophilic surface: 163.425

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.