MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02920055

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)=55.0677 kcal/mol

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

Topological Properties
Globularity: 0.00528017	Sterimol/B1: 2.26854	Sterimol/B2: 2.50164	Sterimol/B3: 3.71238
Sterimol/B4: 7.28086	Sterimol/L: 14.6685

Surface and Volume Properties
Accessible surface: 512.236	Positive charged surface: 263.067	Negative charged surface: 249.17	Volume: 268.25
Hydrophobic surface: 221.502	Hydrophilic surface: 290.734

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02920056
PUBCHEM-ZINC02765683