MMsINC Database Search


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MMsINC code: MMs00279401

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)NCCOC)c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O5S/c1-11-3-5-12(6-4-11)23(20,21)17-13(7-8-14(17)18)15(19)16-9-10-22-2/h3-6,13H,7-10H2,1-2H3,(H,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0999 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.72573	SlogP: 0.43732	Reactive groups: 0

Topological Properties
Globularity: 0.0785176	Sterimol/B1: 3.04775	Sterimol/B2: 3.23518	Sterimol/B3: 4.79829
Sterimol/B4: 7.34462	Sterimol/L: 16.5957

Surface and Volume Properties
Accessible surface: 588.945	Positive charged surface: 382.787	Negative charged surface: 206.158	Volume: 304
Hydrophobic surface: 472.534	Hydrophilic surface: 116.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.