MMsINC Database Search


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MMsINC code: MMs00354757

Type: Ionized
Formula: C₁₆H₁₀NO₄S₂-

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N(C)C1=S

InChI:

InChI=1/C16H11NO4S2/c1-17-14(18)13(23-16(17)22)8-11-6-7-12(21-11)9-2-4-10(5-3-9)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)=38.3014 kcal/mol

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

Topological Properties
Globularity: 0.0252577	Sterimol/B1: 2.21807	Sterimol/B2: 2.73742	Sterimol/B3: 4.00191
Sterimol/B4: 8.25341	Sterimol/L: 17.2269

Surface and Volume Properties
Accessible surface: 551.49	Positive charged surface: 241.108	Negative charged surface: 310.383	Volume: 294.125
Hydrophobic surface: 318.224	Hydrophilic surface: 233.266

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

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Parent related molecule:

MMs00354756
ASINEX-ZINC04596654