MMsINC Database Search


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MMsINC code: MMs01258544

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1nc2c(ccc(OC)c2)c(c1)C

InChI:

InChI=1/C17H20N2O3S/c1-12-9-16(18-15-10-13(21-2)3-4-14(12)15)23-11-17(20)19-5-7-22-8-6-19/h3-4,9-10H,5-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7018 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.18844	SlogP: 2.50272	Reactive groups: 0

Topological Properties
Globularity: 0.0211348	Sterimol/B1: 2.37476	Sterimol/B2: 2.84526	Sterimol/B3: 3.17719
Sterimol/B4: 9.46709	Sterimol/L: 16.1534

Surface and Volume Properties
Accessible surface: 581.891	Positive charged surface: 412.939	Negative charged surface: 163.642	Volume: 314.625
Hydrophobic surface: 473.947	Hydrophilic surface: 107.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.