MMsINC Database Search


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MMsINC code: MMs01611598

Type: Neutral
Formula: C₁₉H₁₉NO₆S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)COC(=O)c1ccccc1O)CC

InChI:

InChI=1/C19H19NO6S/c1-2-27(24,25)20-10-9-13-11-14(7-8-16(13)20)18(22)12-26-19(23)15-5-3-4-6-17(15)21/h3-8,11,21H,2,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8711 kcal/mol

Physical Properties
Molecular Weight: 389.428 g/mol	logS: -3.92855	SlogP: 2.14407	Reactive groups: 0

Topological Properties
Globularity: 0.016711	Sterimol/B1: 2.23062	Sterimol/B2: 2.4593	Sterimol/B3: 4.00181
Sterimol/B4: 7.67275	Sterimol/L: 20.1486

Surface and Volume Properties
Accessible surface: 635.409	Positive charged surface: 374.699	Negative charged surface: 260.71	Volume: 343.75
Hydrophobic surface: 449.555	Hydrophilic surface: 185.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.