MMsINC Database Search


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MMsINC code: MMs02715613

Type: Neutral
Formula: C₂₀H₁₉NO₆S

SMILES:

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

InChI:

InChI=1/C20H19NO6S/c1-13-3-6-16(7-4-13)28(24,25)21-10-9-19(22)26-15-5-8-17-14(2)11-20(23)27-18(17)12-15/h3-8,11-12,21H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4045 kcal/mol

Physical Properties
Molecular Weight: 401.439 g/mol	logS: -5.43572	SlogP: 2.59132	Reactive groups: 0

Topological Properties
Globularity: 0.0683402	Sterimol/B1: 2.12131	Sterimol/B2: 3.86987	Sterimol/B3: 4.47214
Sterimol/B4: 8.48004	Sterimol/L: 17.6879

Surface and Volume Properties
Accessible surface: 672.76	Positive charged surface: 360.274	Negative charged surface: 312.486	Volume: 352.375
Hydrophobic surface: 491.753	Hydrophilic surface: 181.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.