MMsINC Database Search


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MMsINC code: MMs03133523

Type: Ionized
Formula: C₁₀H₁₀NO₄S-

SMILES:

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

InChI:

InChI=1/C10H11NO4S/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10-12H,5H2,(H,13,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6226 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -1.48007	SlogP: 0.57397	Reactive groups: 0

Topological Properties
Globularity: 0.0669299	Sterimol/B1: 2.56427	Sterimol/B2: 2.91313	Sterimol/B3: 3.27717
Sterimol/B4: 6.56417	Sterimol/L: 12.2507

Surface and Volume Properties
Accessible surface: 408.402	Positive charged surface: 186.033	Negative charged surface: 218.747	Volume: 198.75
Hydrophobic surface: 219.354	Hydrophilic surface: 189.048

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs03133522
PUBCHEM-ZINC04556521