MMsINC Database Search


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MMsINC code: MMs01781584

Type: Neutral
Formula: C₂₀H₂₁NO₅S

SMILES:

S(Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO5S/c1-5-25-20(22)19-14(3)21(4)18-11-8-15(12-17(18)19)26-27(23,24)16-9-6-13(2)7-10-16/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2412 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -5.16237	SlogP: 4.09874	Reactive groups: 0

Topological Properties
Globularity: 0.0432283	Sterimol/B1: 2.70007	Sterimol/B2: 3.40769	Sterimol/B3: 4.32982
Sterimol/B4: 8.23093	Sterimol/L: 17.8523

Surface and Volume Properties
Accessible surface: 643.838	Positive charged surface: 376.974	Negative charged surface: 261.726	Volume: 354.125
Hydrophobic surface: 510.864	Hydrophilic surface: 132.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.