MMsINC Database Search


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MMsINC code: MMs01998496

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S

SMILES:

S1CC(=O)N(CC(=O)Nc2cc3OCCOc3cc2)C(=O)C1C

InChI:

InChI=1/C15H16N2O5S/c1-9-15(20)17(14(19)8-23-9)7-13(18)16-10-2-3-11-12(6-10)22-5-4-21-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2718 kcal/mol

Physical Properties
Molecular Weight: 336.368 g/mol	logS: -3.75839	SlogP: 0.8868	Reactive groups: 0

Topological Properties
Globularity: 0.0847147	Sterimol/B1: 2.00939	Sterimol/B2: 3.7964	Sterimol/B3: 4.10942
Sterimol/B4: 7.12208	Sterimol/L: 15.8469

Surface and Volume Properties
Accessible surface: 551.243	Positive charged surface: 370.906	Negative charged surface: 180.337	Volume: 288
Hydrophobic surface: 377.539	Hydrophilic surface: 173.704

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.