MMsINC Database Search


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

MMsINC code: MMs01826632

Type: Neutral
Formula: C₁₈H₁₆N₂O₆S

SMILES:

S(=O)(=O)(NCC(OCN1C(=O)c2c(cccc2)C1=O)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O6S/c1-12-6-8-13(9-7-12)27(24,25)19-10-16(21)26-11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9,19H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4321 kcal/mol

Physical Properties
Molecular Weight: 388.4 g/mol	logS: -4.15464	SlogP: 1.07022	Reactive groups: 1

Topological Properties
Globularity: 0.112964	Sterimol/B1: 2.36047	Sterimol/B2: 3.31215	Sterimol/B3: 5.57492
Sterimol/B4: 7.87601	Sterimol/L: 16.0189

Surface and Volume Properties
Accessible surface: 624.704	Positive charged surface: 336.39	Negative charged surface: 288.313	Volume: 333.125
Hydrophobic surface: 428.126	Hydrophilic surface: 196.578

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.