MMsINC Database Search


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MMsINC code: MMs01531217

Type: Ionized
Formula: C₁₄H₁₀N₃O₃S₂-

SMILES:

s1c2cc(ccc2nc1)C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H11N3O3S2/c15-22(19,20)11-4-2-10(3-5-11)17-14(18)9-1-6-12-13(7-9)21-8-16-12/h1-8H,(H3,15,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8175 kcal/mol

Physical Properties
Molecular Weight: 332.384 g/mol	logS: -4.29098	SlogP: 2.5202	Reactive groups: 0

Topological Properties
Globularity: 0.0225279	Sterimol/B1: 2.61231	Sterimol/B2: 3.03209	Sterimol/B3: 3.38899
Sterimol/B4: 5.06246	Sterimol/L: 18.1389

Surface and Volume Properties
Accessible surface: 533.262	Positive charged surface: 236.105	Negative charged surface: 297.157	Volume: 273.125
Hydrophobic surface: 331.124	Hydrophilic surface: 202.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01531216
ENAMINE-ZINC04088452