MMsINC Database Search


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MMsINC code: MMs02002377

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nccn1-c1cc(OC)ccc1

InChI:

InChI=1/C19H17N3O4S/c1-24-15-4-2-3-14(10-15)22-8-7-20-19(22)27-11-18(23)21-13-5-6-16-17(9-13)26-12-25-16/h2-10H,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.476 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -5.33202	SlogP: 3.3404	Reactive groups: 0

Topological Properties
Globularity: 0.0309413	Sterimol/B1: 2.24191	Sterimol/B2: 2.29783	Sterimol/B3: 4.84186
Sterimol/B4: 8.91564	Sterimol/L: 20.3953

Surface and Volume Properties
Accessible surface: 645.027	Positive charged surface: 439.522	Negative charged surface: 205.505	Volume: 342.375
Hydrophobic surface: 481.718	Hydrophilic surface: 163.309

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.