MMsINC Database Search


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MMsINC code: MMs02682504

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NC(CC)C

InChI:

InChI=1/C17H18N2O2S/c1-4-10(2)18-16(20)15-9-12-7-11-8-13(21-3)5-6-14(11)19-17(12)22-15/h5-10H,4H2,1-3H3,(H,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6239 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -5.44397	SlogP: 3.9864	Reactive groups: 0

Topological Properties
Globularity: 0.029227	Sterimol/B1: 2.31893	Sterimol/B2: 2.43806	Sterimol/B3: 5.06472
Sterimol/B4: 5.39084	Sterimol/L: 19.0516

Surface and Volume Properties
Accessible surface: 566.376	Positive charged surface: 342.165	Negative charged surface: 213.896	Volume: 301
Hydrophobic surface: 449.461	Hydrophilic surface: 116.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.