MMsINC Database Search


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MMsINC code: MMs02712184

Type: Ionized
Formula: C₁₃H₁₃N₄O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)NCc2ncccc2)cc1

InChI:

InChI=1/C13H14N4O2S2/c14-21(18,19)12-6-4-10(5-7-12)17-13(20)16-9-11-3-1-2-8-15-11/h1-8H,9H2,(H4,14,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1941 kcal/mol

Physical Properties
Molecular Weight: 321.405 g/mol	logS: -3.55851	SlogP: 1.8062	Reactive groups: 0

Topological Properties
Globularity: 0.0169179	Sterimol/B1: 3.00417	Sterimol/B2: 3.4097	Sterimol/B3: 4.25626
Sterimol/B4: 5.29602	Sterimol/L: 17.9037

Surface and Volume Properties
Accessible surface: 555.797	Positive charged surface: 276.039	Negative charged surface: 279.758	Volume: 278.25
Hydrophobic surface: 352.859	Hydrophilic surface: 202.938

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:

MMs02712183
PUBCHEM-ZINC00610058