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MMsINC code: MMs02874307

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)=27.07 kcal/mol

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

Topological Properties
Globularity: 0.0488421	Sterimol/B1: 2.48134	Sterimol/B2: 3.67919	Sterimol/B3: 4.80173
Sterimol/B4: 8.14669	Sterimol/L: 16.3159

Surface and Volume Properties
Accessible surface: 578.92	Positive charged surface: 259.832	Negative charged surface: 319.088	Volume: 311.375
Hydrophobic surface: 329.596	Hydrophilic surface: 249.324

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