MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01569573

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)C=2Oc3c(cccc3)C(=O)C=2)c(cc1)C

InChI:

InChI=1/C19H18N2O5S/c1-12-8-9-13(27(24,25)21(2)3)10-15(12)20-19(23)18-11-16(22)14-6-4-5-7-17(14)26-18/h4-11H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5528 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.85105	SlogP: 2.34302	Reactive groups: 1

Topological Properties
Globularity: 0.0275039	Sterimol/B1: 2.15284	Sterimol/B2: 2.29801	Sterimol/B3: 4.62343
Sterimol/B4: 8.78531	Sterimol/L: 17.9793

Surface and Volume Properties
Accessible surface: 622	Positive charged surface: 374.018	Negative charged surface: 247.982	Volume: 341
Hydrophobic surface: 493.611	Hydrophilic surface: 128.389

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.