MMsINC Database Search


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MMsINC code: MMs02587074

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)NCCc1ccccc1)c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O2S/c22-16(19-11-10-13-6-2-1-3-7-13)12-24-18-20-15-9-5-4-8-14(15)17(23)21-18/h1-9H,10-12H2,(H,19,22)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7904 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.70881	SlogP: 2.78637	Reactive groups: 0

Topological Properties
Globularity: 0.0223929	Sterimol/B1: 3.60468	Sterimol/B2: 3.68879	Sterimol/B3: 3.80313
Sterimol/B4: 4.74957	Sterimol/L: 21.1926

Surface and Volume Properties
Accessible surface: 617.343	Positive charged surface: 355.288	Negative charged surface: 257.217	Volume: 320.25
Hydrophobic surface: 437.522	Hydrophilic surface: 179.821

Pharmacophoric Properties
Hydrogen bond donors: 2	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.