MMsINC Database Search


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MMsINC code: MMs00831806

Type: Ionized
Formula: C₁₄H₁₁N₄O₂S₂-

SMILES:

s1cc(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)-c1ncccc1

InChI:

InChI=1/C14H11N4O2S2/c15-22(19,20)11-6-4-10(5-7-11)17-14-18-13(9-21-14)12-3-1-2-8-16-12/h1-9H,(H2-,15,17,18,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6176 kcal/mol

Physical Properties
Molecular Weight: 331.4 g/mol	logS: -3.83341	SlogP: 2.9203	Reactive groups: 0

Topological Properties
Globularity: 0.0198838	Sterimol/B1: 2.57296	Sterimol/B2: 2.84787	Sterimol/B3: 3.60011
Sterimol/B4: 5.43859	Sterimol/L: 18.5316

Surface and Volume Properties
Accessible surface: 552.545	Positive charged surface: 263.508	Negative charged surface: 289.038	Volume: 280.875
Hydrophobic surface: 392.925	Hydrophilic surface: 159.62

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:

MMs00831805
CHEMDIV-ZINC00088355