MMsINC Database Search


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MMsINC code: MMs02416911

Type: Ionized
Formula: C₁₂H₁₁N₂O₄S-

SMILES:

S(=O)(=O)([O-])n1c2c(CCN=C2C)c2c1cc(O)cc2

InChI:

InChI=1/C12H12N2O4S/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14(12)19(16,17)18/h2-3,6,15H,4-5H2,1H3,(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4421 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.15466	SlogP: 1.02027	Reactive groups: 0

Topological Properties
Globularity: 0.0651497	Sterimol/B1: 2.12245	Sterimol/B2: 3.56047	Sterimol/B3: 3.8598
Sterimol/B4: 6.18088	Sterimol/L: 12.1347

Surface and Volume Properties
Accessible surface: 436.661	Positive charged surface: 229.969	Negative charged surface: 201.16	Volume: 230.125
Hydrophobic surface: 276.746	Hydrophilic surface: 159.915

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

MMs02416910
NCID-ZINC04934043