MMsINC Database Search


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MMsINC code: MMs00551644

Type: Neutral
Formula: C₁₆H₁₈N₄S₂

SMILES:

S=C(Nc1ccccc1)N(N(C(=S)Nc1ccccc1)C)C

InChI:

InChI=1/C16H18N4S2/c1-19(15(21)17-13-9-5-3-6-10-13)20(2)16(22)18-14-11-7-4-8-12-14/h3-12H,1-2H3,(H,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.615 kcal/mol

Physical Properties
Molecular Weight: 330.48 g/mol	logS: -5.59906	SlogP: 3.559	Reactive groups: 0

Topological Properties
Globularity: 0.092634	Sterimol/B1: 2.41746	Sterimol/B2: 2.84496	Sterimol/B3: 5.35464
Sterimol/B4: 7.47475	Sterimol/L: 16.8647

Surface and Volume Properties
Accessible surface: 568.814	Positive charged surface: 334.035	Negative charged surface: 234.779	Volume: 314.5
Hydrophobic surface: 476.557	Hydrophilic surface: 92.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.