MMsINC Database Search


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MMsINC code: MMs00722138

Type: Neutral
Formula: C₁₄H₁₈N₄S₂

SMILES:

S=C(Nc1ccccc1NC(=S)NCC=C)NCC=C

InChI:

InChI=1/C14H18N4S2/c1-3-9-15-13(19)17-11-7-5-6-8-12(11)18-14(20)16-10-4-2/h3-8H,1-2,9-10H2,(H2,15,17,19)(H2,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.508 kcal/mol

Physical Properties
Molecular Weight: 306.458 g/mol	logS: -4.89724	SlogP: 2.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0337285	Sterimol/B1: 2.46304	Sterimol/B2: 2.50925	Sterimol/B3: 3.51761
Sterimol/B4: 9.6093	Sterimol/L: 15.6606

Surface and Volume Properties
Accessible surface: 579.193	Positive charged surface: 329.09	Negative charged surface: 250.103	Volume: 291.75
Hydrophobic surface: 294.703	Hydrophilic surface: 284.49

Pharmacophoric Properties
Hydrogen bond donors: 4	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.