MMsINC Database Search


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

MMsINC code: MMs02553493

Type: Ionized
Formula: C₁₁H₈NO₂S-

SMILES:

S=C(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C11H9NO2S/c13-11(14)10(15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6236 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -3.55073	SlogP: 0.83017	Reactive groups: 0

Topological Properties
Globularity: 0.106115	Sterimol/B1: 2.54139	Sterimol/B2: 2.83905	Sterimol/B3: 4.0315
Sterimol/B4: 6.29688	Sterimol/L: 11.8043

Surface and Volume Properties
Accessible surface: 395.25	Positive charged surface: 170.14	Negative charged surface: 221.194	Volume: 197.375
Hydrophobic surface: 212.477	Hydrophilic surface: 182.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02553492
OTAVA-ZINC00021461