MMsINC Database Search


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MMsINC code: MMs01795185

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1cc2OC(=O)C(C)=C(c2cc1)C)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO6S/c1-12-5-8-17(9-6-12)29(25,26)22-15(4)21(24)27-16-7-10-18-13(2)14(3)20(23)28-19(18)11-16/h5-11,15,22H,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9304 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -5.89796	SlogP: 2.97982	Reactive groups: 0

Topological Properties
Globularity: 0.0436319	Sterimol/B1: 2.51586	Sterimol/B2: 3.58679	Sterimol/B3: 5.08075
Sterimol/B4: 6.71615	Sterimol/L: 20.8517

Surface and Volume Properties
Accessible surface: 667.573	Positive charged surface: 357.926	Negative charged surface: 309.647	Volume: 370
Hydrophobic surface: 485.233	Hydrophilic surface: 182.34

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.