MMsINC Database Search


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

MMsINC code: MMs00127377

Type: Neutral
Formula: C₉H₈N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C9H8N2O4S/c10-8(12)5-11-9(13)6-3-1-2-4-7(6)16(11,14)15/h1-4H,5H2,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0822 kcal/mol

Physical Properties
Molecular Weight: 240.239 g/mol	logS: -2.10503	SlogP: -0.6836	Reactive groups: 0

Topological Properties
Globularity: 0.065899	Sterimol/B1: 3.04531	Sterimol/B2: 3.19609	Sterimol/B3: 3.42495
Sterimol/B4: 5.03151	Sterimol/L: 12.7688

Surface and Volume Properties
Accessible surface: 403.873	Positive charged surface: 203.191	Negative charged surface: 200.682	Volume: 189.5
Hydrophobic surface: 194.285	Hydrophilic surface: 209.588

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.