MMsINC Database Search


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MMsINC code: MMs01418230

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O

InChI:

InChI=1/C21H21NO6S/c1-4-5-15-12-20(23)28-19-13-16(8-11-18(15)19)27-21(24)14-6-9-17(10-7-14)29(25,26)22(2)3/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1381 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -6.15946	SlogP: 3.2586	Reactive groups: 0

Topological Properties
Globularity: 0.0318434	Sterimol/B1: 2.10057	Sterimol/B2: 3.47909	Sterimol/B3: 4.03966
Sterimol/B4: 8.25098	Sterimol/L: 20.3803

Surface and Volume Properties
Accessible surface: 680.481	Positive charged surface: 410.051	Negative charged surface: 270.43	Volume: 374.375
Hydrophobic surface: 503.455	Hydrophilic surface: 177.026

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.