MMsINC Database Search


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MMsINC code: MMs00286881

Type: Ionized
Formula: C₁₄H₁₂N₃O₃S₃-

SMILES:

s1cccc1\C=C\C(=O)NC(=S)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H13N3O3S3/c15-23(19,20)12-6-3-10(4-7-12)16-14(21)17-13(18)8-5-11-2-1-9-22-11/h1-9H,(H4,15,16,17,18,19,20,21)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.597 kcal/mol

Physical Properties
Molecular Weight: 366.466 g/mol	logS: -5.38185	SlogP: 2.2461	Reactive groups: 0

Topological Properties
Globularity: 0.019593	Sterimol/B1: 3.35171	Sterimol/B2: 3.46373	Sterimol/B3: 3.65815
Sterimol/B4: 5.99022	Sterimol/L: 19.978

Surface and Volume Properties
Accessible surface: 596.274	Positive charged surface: 222.019	Negative charged surface: 374.256	Volume: 307.625
Hydrophobic surface: 365.1	Hydrophilic surface: 231.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00286880
ASINEX-ZINC03148620