MMsINC Database Search


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MMsINC code: MMs00702758

Type: Ionized
Formula: C₁₆H₁₀NO₄S₂-

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2C(=O)[O-])\C(=O)N(C)C1=S

InChI:

InChI=1/C16H11NO4S2/c1-17-14(18)13(23-16(17)22)8-9-6-7-12(21-9)10-4-2-3-5-11(10)15(19)20/h2-8H,1H3,(H,19,20)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5806 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -6.61455	SlogP: 2.1411	Reactive groups: 0

Topological Properties
Globularity: 0.12318	Sterimol/B1: 2.1855	Sterimol/B2: 2.36571	Sterimol/B3: 5.57712
Sterimol/B4: 8.09954	Sterimol/L: 14.9566

Surface and Volume Properties
Accessible surface: 540.505	Positive charged surface: 236.445	Negative charged surface: 304.06	Volume: 292.625
Hydrophobic surface: 333.091	Hydrophilic surface: 207.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00702757
CHEMBRIDGE-ZINC02121086