MMsINC Database Search


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MMsINC code: MMs02226068

Type: Ionized
Formula: C₁₀H₈NO₃S-

SMILES:

s1c2c(cc1)c(OCC)nc(c2)C(=O)[O-]

InChI:

InChI=1/C10H9NO3S/c1-2-14-9-6-3-4-15-8(6)5-7(11-9)10(12)13/h3-5H,2H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6298 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.69879	SlogP: 1.0585	Reactive groups: 0

Topological Properties
Globularity: 0.0218608	Sterimol/B1: 2.38354	Sterimol/B2: 2.38404	Sterimol/B3: 5.16973
Sterimol/B4: 6.10078	Sterimol/L: 11.7058

Surface and Volume Properties
Accessible surface: 413.021	Positive charged surface: 208.167	Negative charged surface: 198.871	Volume: 193.25
Hydrophobic surface: 283.592	Hydrophilic surface: 129.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02226067
NCID-ZINC01564414