MMsINC Database Search


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MMsINC code: MMs02058493

Type: Neutral
Formula: C₁₉H₁₉NO₅S₂

SMILES:

s1cccc1S(=O)(=O)C(CNC(=O)c1ccc(OCC)cc1)c1occc1

InChI:

InChI=1/C19H19NO5S2/c1-2-24-15-9-7-14(8-10-15)19(21)20-13-17(16-5-3-11-25-16)27(22,23)18-6-4-12-26-18/h3-12,17H,2,13H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1248 kcal/mol

Physical Properties
Molecular Weight: 405.495 g/mol	logS: -5.32811	SlogP: 3.7803	Reactive groups: 0

Topological Properties
Globularity: 0.029566	Sterimol/B1: 3.58979	Sterimol/B2: 4.23642	Sterimol/B3: 4.60215
Sterimol/B4: 6.63569	Sterimol/L: 18.1788

Surface and Volume Properties
Accessible surface: 649.275	Positive charged surface: 347.339	Negative charged surface: 301.936	Volume: 357.75
Hydrophobic surface: 533.072	Hydrophilic surface: 116.203

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.