MMsINC Database Search


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MMsINC code: MMs00142908

Type: Neutral
Formula: C₂₀H₁₈N₄S₂

SMILES:

S=C(Nc1ccc(NC(=S)Nc2ccccc2)cc1)Nc1ccccc1

InChI:

InChI=1/C20H18N4S2/c25-19(21-15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(26)22-16-9-5-2-6-10-16/h1-14H,(H2,21,23,25)(H2,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.568 kcal/mol

Physical Properties
Molecular Weight: 378.524 g/mol	logS: -7.5525	SlogP: 5.3044	Reactive groups: 0

Topological Properties
Globularity: 0.0196304	Sterimol/B1: 2.81207	Sterimol/B2: 3.09358	Sterimol/B3: 3.48631
Sterimol/B4: 4.56679	Sterimol/L: 21.4998

Surface and Volume Properties
Accessible surface: 645.003	Positive charged surface: 357.132	Negative charged surface: 287.871	Volume: 352.375
Hydrophobic surface: 477.843	Hydrophilic surface: 167.16

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.