MMsINC Database Search


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MMsINC code: MMs01841550

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(CC(=O)N1CCOCC1)C=1C(=O)Nc2c(cc3OCOc3c2)C=1C

InChI:

InChI=1/C17H18N2O5S/c1-10-11-6-13-14(24-9-23-13)7-12(11)18-17(21)16(10)25-8-15(20)19-2-4-22-5-3-19/h6-7H,2-5,8-9H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.443 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.60273	SlogP: 1.6904	Reactive groups: 0

Topological Properties
Globularity: 0.0513253	Sterimol/B1: 2.13281	Sterimol/B2: 3.63984	Sterimol/B3: 4.02764
Sterimol/B4: 6.64498	Sterimol/L: 18.9112

Surface and Volume Properties
Accessible surface: 580.985	Positive charged surface: 410.463	Negative charged surface: 170.522	Volume: 317.75
Hydrophobic surface: 396.004	Hydrophilic surface: 184.981

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