MMsINC Database Search


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MMsINC code: MMs00413072

Type: Neutral
Formula: C₂₀H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H19NO5S/c1-12-10-21(11-13(2)26-12)27(24,25)14-7-8-17-18(9-14)20(23)16-6-4-3-5-15(16)19(17)22/h3-9,12-13H,10-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8857 kcal/mol

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -4.74446	SlogP: 2.2599	Reactive groups: 0

Topological Properties
Globularity: 0.0542298	Sterimol/B1: 2.35279	Sterimol/B2: 3.67213	Sterimol/B3: 4.263
Sterimol/B4: 6.72952	Sterimol/L: 17.6125

Surface and Volume Properties
Accessible surface: 591.358	Positive charged surface: 341.649	Negative charged surface: 249.709	Volume: 339.75
Hydrophobic surface: 419.854	Hydrophilic surface: 171.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.