MMsINC Database Search


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MMsINC code: MMs00354758

Type: Neutral
Formula: C₁₆H₁₁NO₄S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(O)=O)\C(=O)N(C)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6632 kcal/mol

Physical Properties
Molecular Weight: 345.399 g/mol	logS: -6.3541	SlogP: 3.4758	Reactive groups: 0

Topological Properties
Globularity: 0.00915068	Sterimol/B1: 2.55084	Sterimol/B2: 3.00574	Sterimol/B3: 3.13719
Sterimol/B4: 8.62146	Sterimol/L: 15.3346

Surface and Volume Properties
Accessible surface: 544.742	Positive charged surface: 269.142	Negative charged surface: 275.599	Volume: 292
Hydrophobic surface: 314.87	Hydrophilic surface: 229.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00354759
ASINEX-ZINC04596655