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MMsINC code: MMs01550949

Type: Ionized
Formula: C₁₈H₁₂NO₅S-

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H13NO5S/c20-14-6-4-11(5-7-14)9-15-16(21)19(18(24)25-15)10-12-2-1-3-13(8-12)17(22)23/h1-9,20H,10H2,(H,22,23)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.659 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.62047	SlogP: 2.2586	Reactive groups: 0

Topological Properties
Globularity: 0.0633649	Sterimol/B1: 3.16928	Sterimol/B2: 4.16066	Sterimol/B3: 5.67016
Sterimol/B4: 5.91167	Sterimol/L: 15.0252

Surface and Volume Properties
Accessible surface: 551.425	Positive charged surface: 256.905	Negative charged surface: 294.52	Volume: 307.125
Hydrophobic surface: 310.332	Hydrophilic surface: 241.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01550948
ENAMINE-ZINC04669011