MMsINC Database Search


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MMsINC code: MMs01623644

Type: Neutral
Formula: C₁₃H₂₀N₄O₂S₂

SMILES:

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

InChI:

InChI=1/C13H20N4O2S2/c1-5-10(2)15-16-13(20)14-11-7-6-8-12(9-11)21(18,19)17(3)4/h6-9H,5H2,1-4H3,(H2,14,16,20)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9065 kcal/mol

Physical Properties
Molecular Weight: 328.461 g/mol	logS: -3.13135	SlogP: 2.0092	Reactive groups: 0

Topological Properties
Globularity: 0.0453632	Sterimol/B1: 2.37309	Sterimol/B2: 2.91715	Sterimol/B3: 5.1675
Sterimol/B4: 7.64152	Sterimol/L: 16.1649

Surface and Volume Properties
Accessible surface: 586.305	Positive charged surface: 370.719	Negative charged surface: 215.585	Volume: 304.75
Hydrophobic surface: 405.142	Hydrophilic surface: 181.163

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.