MMsINC Database Search


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

MMsINC code: MMs02259751

Type: Neutral
Formula: C₈H₇NO₃S

SMILES:

S1(=O)(=O)NC(=O)c2c1cc(cc2)C

InChI:

InChI=1/C8H7NO3S/c1-5-2-3-6-7(4-5)13(11,12)9-8(6)10/h2-4H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.58622 kcal/mol

Physical Properties
Molecular Weight: 197.214 g/mol	logS: -2.40638	SlogP: 0.42712	Reactive groups: 0

Topological Properties
Globularity: 0.0407068	Sterimol/B1: 3.06472	Sterimol/B2: 3.06571	Sterimol/B3: 3.34715
Sterimol/B4: 4.77475	Sterimol/L: 10.7279

Surface and Volume Properties
Accessible surface: 355.5	Positive charged surface: 163.303	Negative charged surface: 192.197	Volume: 158.875
Hydrophobic surface: 193.424	Hydrophilic surface: 162.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.