MMsINC Database Search


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MMsINC code: MMs01561601

Type: Neutral
Formula: C₁₃H₁₈N₄O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)N\N=C\C(C)=C)ccc1

InChI:

InChI=1/C13H18N4O2S2/c1-10(2)9-14-16-13(20)15-11-6-5-7-12(8-11)21(18,19)17(3)4/h5-9H,1H2,2-4H3,(H2,15,16,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3328 kcal/mol

Physical Properties
Molecular Weight: 326.445 g/mol	logS: -3.12924	SlogP: 1.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0345997	Sterimol/B1: 3.0106	Sterimol/B2: 3.67839	Sterimol/B3: 4.10813
Sterimol/B4: 7.36691	Sterimol/L: 16.4677

Surface and Volume Properties
Accessible surface: 574.538	Positive charged surface: 347.12	Negative charged surface: 227.417	Volume: 295.875
Hydrophobic surface: 365.998	Hydrophilic surface: 208.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.