MMsINC Database Search


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MMsINC code: MMs01561626

Type: Neutral
Formula: C₁₄H₁₆N₄O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)Nc2cccnc2)ccc1

InChI:

InChI=1/C14H16N4O2S2/c1-18(2)22(19,20)13-7-3-5-11(9-13)16-14(21)17-12-6-4-8-15-10-12/h3-10H,1-2H3,(H2,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.996 kcal/mol

Physical Properties
Molecular Weight: 336.44 g/mol	logS: -3.12411	SlogP: 2.1408	Reactive groups: 0

Topological Properties
Globularity: 0.0865525	Sterimol/B1: 2.20192	Sterimol/B2: 3.84702	Sterimol/B3: 3.85775
Sterimol/B4: 7.17987	Sterimol/L: 16.7785

Surface and Volume Properties
Accessible surface: 550.319	Positive charged surface: 359.327	Negative charged surface: 190.993	Volume: 296.25
Hydrophobic surface: 392.276	Hydrophilic surface: 158.043

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.