MMsINC Database Search


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MMsINC code: MMs00313320

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S\1\C(=C/c2oc(cc2)C)\C(=O)N(C)/C/1=N/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H14N2O4S/c1-10-3-8-13(23-10)9-14-15(20)19(2)17(24-14)18-12-6-4-11(5-7-12)16(21)22/h3-9H,1-2H3,(H,21,22)/p-1/b14-9-,18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9313 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.19811	SlogP: 2.18532	Reactive groups: 0

Topological Properties
Globularity: 0.0394406	Sterimol/B1: 1.969	Sterimol/B2: 3.62747	Sterimol/B3: 3.64887
Sterimol/B4: 7.26908	Sterimol/L: 18.3714

Surface and Volume Properties
Accessible surface: 572.933	Positive charged surface: 296.322	Negative charged surface: 276.61	Volume: 303.625
Hydrophobic surface: 392.88	Hydrophilic surface: 180.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00313319
ASINEX-ZINC04162667