MMsINC Database Search


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MMsINC code: MMs02283157

Type: Ionized
Formula: C₁₁H₉O₃S-

SMILES:

S(=O)(=O)([O-])Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C11H10O3S/c12-15(13,14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3648 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -3.32839	SlogP: 2.1514	Reactive groups: 0

Topological Properties
Globularity: 0.0768495	Sterimol/B1: 2.8629	Sterimol/B2: 3.2636	Sterimol/B3: 3.43599
Sterimol/B4: 6.33828	Sterimol/L: 11.463

Surface and Volume Properties
Accessible surface: 384.941	Positive charged surface: 164.508	Negative charged surface: 211.579	Volume: 191.75
Hydrophobic surface: 280.663	Hydrophilic surface: 104.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02283156
NCID-ZINC01641137