MMsINC Database Search


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MMsINC code: MMs02335603

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S1CCNC1C(N1C(=O)c2c(cccc2)C1=O)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4S/c16-11-7-3-1-2-4-8(7)12(17)15(11)9(13(18)19)10-14-5-6-20-10/h1-4,9-10,14H,5-6H2,(H,18,19)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3016 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.97941	SlogP: -0.9364	Reactive groups: 0

Topological Properties
Globularity: 0.117714	Sterimol/B1: 2.89764	Sterimol/B2: 3.22934	Sterimol/B3: 4.92042
Sterimol/B4: 5.67927	Sterimol/L: 13.913

Surface and Volume Properties
Accessible surface: 467.223	Positive charged surface: 256.798	Negative charged surface: 210.425	Volume: 247
Hydrophobic surface: 282.058	Hydrophilic surface: 185.165

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

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:

MMs02335602
NCID-ZINC01707357