MMsINC Database Search


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

MMsINC code: MMs00283770

Type: Neutral
Formula: C₁₅H₉NO₄S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(O)=O)\C(=O)NC1=S

InChI:

InChI=1/C15H9NO4S2/c17-13-12(22-15(21)16-13)7-10-4-5-11(20-10)8-2-1-3-9(6-8)14(18)19/h1-7H,(H,18,19)(H,16,17,21)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0932 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -6.46009	SlogP: 3.1336	Reactive groups: 0

Topological Properties
Globularity: 3.12198e-07	Sterimol/B1: 2.33257	Sterimol/B2: 2.33343	Sterimol/B3: 4.1961
Sterimol/B4: 7.77607	Sterimol/L: 14.4111

Surface and Volume Properties
Accessible surface: 537.55	Positive charged surface: 233.72	Negative charged surface: 303.83	Volume: 278
Hydrophobic surface: 252.886	Hydrophilic surface: 284.664

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00283771
ASINEX-ZINC03023846