MMsINC Database Search


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MMsINC code: MMs03567676

Type: Ionized
Formula: C₁₃H₁₀NO₄S₂-

SMILES:

S1\C(=C\c2cc(C(=O)[O-])c(OCC)cc2)\C(=O)NC1=S

InChI:

InChI=1/C13H11NO4S2/c1-2-18-9-4-3-7(5-8(9)12(16)17)6-10-11(15)14-13(19)20-10/h3-6H,2H2,1H3,(H,16,17)(H,14,15,19)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6349 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -4.95138	SlogP: 0.9376	Reactive groups: 0

Topological Properties
Globularity: 0.128614	Sterimol/B1: 2.5727	Sterimol/B2: 3.09892	Sterimol/B3: 4.55345
Sterimol/B4: 6.03217	Sterimol/L: 16.357

Surface and Volume Properties
Accessible surface: 510.466	Positive charged surface: 236.278	Negative charged surface: 274.188	Volume: 259.875
Hydrophobic surface: 210.975	Hydrophilic surface: 299.491

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:

MMs03567675
PUBCHEM-ZINC06155784