MMsINC Database Search


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MMsINC code: MMs01391389

Type: Ionized
Formula: C₁₇H₁₀NO₄S₂-

SMILES:

S1\C(=C/c2cc(O)ccc2)\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C17H11NO4S2/c19-13-6-1-3-10(7-13)8-14-15(20)18(17(23)24-14)12-5-2-4-11(9-12)16(21)22/h1-9,19H,(H,21,22)/p-1/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.497 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.92971	SlogP: 2.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0348099	Sterimol/B1: 2.32193	Sterimol/B2: 3.0622	Sterimol/B3: 5.59147
Sterimol/B4: 5.92465	Sterimol/L: 17.7026

Surface and Volume Properties
Accessible surface: 570.368	Positive charged surface: 237.981	Negative charged surface: 332.386	Volume: 304
Hydrophobic surface: 301.602	Hydrophilic surface: 268.766

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

search links for this molecule:

Parent related molecule:

MMs01391388
ENAMINE-ZINC03353959