MMsINC Database Search


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MMsINC code: MMs01065279

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(C)c1nc(C)c(cn1)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C15H15N3O3S/c1-9-11(8-16-15(17-9)22-2)14(19)18-10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7569 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -4.44386	SlogP: 2.53042	Reactive groups: 0

Topological Properties
Globularity: 0.0166684	Sterimol/B1: 2.22159	Sterimol/B2: 2.30141	Sterimol/B3: 3.28342
Sterimol/B4: 7.40622	Sterimol/L: 18.2826

Surface and Volume Properties
Accessible surface: 550.614	Positive charged surface: 368.841	Negative charged surface: 181.773	Volume: 282.75
Hydrophobic surface: 434.139	Hydrophilic surface: 116.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.