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MMsINC code: MMs00715807

Type: Neutral
Formula: C₁₅H₉NO₆S

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(C(O)=O)c(O)cc2)\C(=O)NC1=O

InChI:

InChI=1/C15H9NO6S/c17-10-3-1-7(5-9(10)14(19)20)11-4-2-8(22-11)6-12-13(18)16-15(21)23-12/h1-6,17H,(H,19,20)(H,16,18,21)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9965 kcal/mol

Physical Properties
Molecular Weight: 331.304 g/mol	logS: -4.84486	SlogP: 2.6743	Reactive groups: 0

Topological Properties
Globularity: 0.00171728	Sterimol/B1: 2.13919	Sterimol/B2: 2.23081	Sterimol/B3: 3.65417
Sterimol/B4: 7.29638	Sterimol/L: 14.9053

Surface and Volume Properties
Accessible surface: 517.023	Positive charged surface: 262.529	Negative charged surface: 254.495	Volume: 267.875
Hydrophobic surface: 224.281	Hydrophilic surface: 292.742

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00715808
CHEMBRIDGE-ZINC02765684