MMsINC Database Search


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MMsINC code: MMs01734674

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(OCC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C17H20N2O4S/c1-2-23-17(20)14-8-5-11-19(12-14)24(21,22)15-9-3-6-13-7-4-10-18-16(13)15/h3-4,6-7,9-10,14H,2,5,8,11-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8138 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -2.93122	SlogP: 2.1986	Reactive groups: 0

Topological Properties
Globularity: 0.0749986	Sterimol/B1: 2.7966	Sterimol/B2: 4.98286	Sterimol/B3: 5.06222
Sterimol/B4: 5.22613	Sterimol/L: 16.8556

Surface and Volume Properties
Accessible surface: 575.891	Positive charged surface: 370.59	Negative charged surface: 199.737	Volume: 315.375
Hydrophobic surface: 462.229	Hydrophilic surface: 113.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.