MMsINC Database Search


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MMsINC code: MMs03206065

Type: Ionized
Formula: C₁₅H₉N₂O₄S-

SMILES:

S1\C(=C\c2occc2)\C(=O)N=C1Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H10N2O4S/c18-13-12(8-9-4-3-7-21-9)22-15(17-13)16-11-6-2-1-5-10(11)14(19)20/h1-8H,(H,19,20)(H,16,17,18)/p-1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2997 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.99071	SlogP: 1.7255	Reactive groups: 0

Topological Properties
Globularity: 2.29501e-08	Sterimol/B1: 2.18435	Sterimol/B2: 2.18565	Sterimol/B3: 4.37391
Sterimol/B4: 5.8315	Sterimol/L: 17.1402

Surface and Volume Properties
Accessible surface: 521.779	Positive charged surface: 227.378	Negative charged surface: 294.401	Volume: 268.375
Hydrophobic surface: 336.014	Hydrophilic surface: 185.765

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:

MMs03206064
PUBCHEM-ZINC05126967