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MMsINC code: MMs01550948

Type: Neutral
Formula: C₁₈H₁₃NO₅S

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)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1004 kcal/mol

Physical Properties
Molecular Weight: 355.37 g/mol	logS: -4.36002	SlogP: 3.5933	Reactive groups: 0

Topological Properties
Globularity: 0.063419	Sterimol/B1: 2.89658	Sterimol/B2: 4.26615	Sterimol/B3: 5.80997
Sterimol/B4: 6.26245	Sterimol/L: 14.4945

Surface and Volume Properties
Accessible surface: 553.04	Positive charged surface: 286.293	Negative charged surface: 266.747	Volume: 307.875
Hydrophobic surface: 305.275	Hydrophilic surface: 247.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01550949
ENAMINE-ZINC04669011