MMsINC Database Search


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MMsINC code: MMs03453158

Type: Ionized
Formula: C₁₂H₁₁N₄O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)Nc2ncccc2)cc1

InChI:

InChI=1/C12H12N4O2S2/c13-20(17,18)10-6-4-9(5-7-10)15-12(19)16-11-3-1-2-8-14-11/h1-8H,(H4,13,14,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4246 kcal/mol

Physical Properties
Molecular Weight: 307.378 g/mol	logS: -3.77281	SlogP: 1.8621	Reactive groups: 0

Topological Properties
Globularity: 0.0253638	Sterimol/B1: 2.68988	Sterimol/B2: 3.02898	Sterimol/B3: 3.4286
Sterimol/B4: 5.24267	Sterimol/L: 17.3211

Surface and Volume Properties
Accessible surface: 523.697	Positive charged surface: 245.547	Negative charged surface: 278.15	Volume: 261.625
Hydrophobic surface: 314.6	Hydrophilic surface: 209.097

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

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Parent related molecule:

MMs03453157
PUBCHEM-ZINC05937078