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MMsINC code: MMs02874306

Type: Ionized
Formula: C₁₈H₁₂NO₅S-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C18H13NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.802 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -5.8575	SlogP: 2.5324	Reactive groups: 0

Topological Properties
Globularity: 0.0199252	Sterimol/B1: 2.48659	Sterimol/B2: 3.78661	Sterimol/B3: 3.97019
Sterimol/B4: 7.49285	Sterimol/L: 18.1303

Surface and Volume Properties
Accessible surface: 587.345	Positive charged surface: 266.336	Negative charged surface: 321.009	Volume: 310
Hydrophobic surface: 337.299	Hydrophilic surface: 250.046

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:

MMs02874304
PUBCHEM-ZINC02128228