MMsINC Database Search


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MMsINC code: MMs00253455

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCNC(=O)C1CC(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O5S/c1-3-22-14(18)10-13-15(19)16-8-9-17(13)23(20,21)12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9081 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.71107	SlogP: 0.43732	Reactive groups: 1

Topological Properties
Globularity: 0.169527	Sterimol/B1: 4.03816	Sterimol/B2: 4.69409	Sterimol/B3: 4.97715
Sterimol/B4: 7.09695	Sterimol/L: 13.5224

Surface and Volume Properties
Accessible surface: 553.673	Positive charged surface: 363.903	Negative charged surface: 189.77	Volume: 300
Hydrophobic surface: 390.237	Hydrophilic surface: 163.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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.