MMsINC Database Search


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MMsINC code: MMs01991388

Type: Ionized
Formula: C₁₁H₇N₂O₃S-

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N=C1N

InChI:

InChI=1/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8341 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -3.52127	SlogP: -0.0209	Reactive groups: 0

Topological Properties
Globularity: 0.0299335	Sterimol/B1: 2.28729	Sterimol/B2: 2.80761	Sterimol/B3: 3.50795
Sterimol/B4: 4.71751	Sterimol/L: 14.9884

Surface and Volume Properties
Accessible surface: 430.41	Positive charged surface: 197.722	Negative charged surface: 232.689	Volume: 207.375
Hydrophobic surface: 159.567	Hydrophilic surface: 270.843

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

MMs01991387
IFLAB-ZINC02458536