MMsINC Database Search


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MMsINC code: MMs01209477

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S1CC(=O)N(CC(=O)NCc2occc2)C1c1cc(OC)ccc1OC

InChI:

InChI=1/C18H20N2O5S/c1-23-12-5-6-15(24-2)14(8-12)18-20(17(22)11-26-18)10-16(21)19-9-13-4-3-7-25-13/h3-8,18H,9-11H2,1-2H3,(H,19,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.144 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.23927	SlogP: 2.5491	Reactive groups: 0

Topological Properties
Globularity: 0.253006	Sterimol/B1: 2.20044	Sterimol/B2: 2.52958	Sterimol/B3: 8.61976
Sterimol/B4: 9.61891	Sterimol/L: 15.1094

Surface and Volume Properties
Accessible surface: 645.927	Positive charged surface: 422.852	Negative charged surface: 223.075	Volume: 339.875
Hydrophobic surface: 495.67	Hydrophilic surface: 150.257

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.