MMsINC Database Search


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MMsINC code: MMs01486714

Type: Neutral
Formula: C₁₉H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H19NO6S/c1-25-18(21)14-4-8-16(9-5-14)26-19(22)15-6-10-17(11-7-15)27(23,24)20-12-2-3-13-20/h4-11H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4689 kcal/mol

Physical Properties
Molecular Weight: 389.428 g/mol	logS: -4.34661	SlogP: 2.4769	Reactive groups: 0

Topological Properties
Globularity: 0.0386733	Sterimol/B1: 3.20159	Sterimol/B2: 3.21658	Sterimol/B3: 4.16721
Sterimol/B4: 5.61805	Sterimol/L: 20.5318

Surface and Volume Properties
Accessible surface: 647.509	Positive charged surface: 409.592	Negative charged surface: 237.917	Volume: 346.375
Hydrophobic surface: 517.732	Hydrophilic surface: 129.777

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.