MMsINC Database Search


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MMsINC code: MMs02235214

Type: Neutral
Formula: C₂₂H₁₉N₅O₂S₂

SMILES:

S(=O)(=O)(Nc1n(ncc1)-c1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1

InChI:

InChI=1/C22H19N5O2S2/c28-31(29,26-21-15-16-23-27(21)19-9-5-2-6-10-19)20-13-11-18(12-14-20)25-22(30)24-17-7-3-1-4-8-17/h1-16,26H,(H2,24,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.856 kcal/mol

Physical Properties
Molecular Weight: 449.559 g/mol	logS: -6.5957	SlogP: 4.482	Reactive groups: 0

Topological Properties
Globularity: 0.0651473	Sterimol/B1: 4.17566	Sterimol/B2: 4.36846	Sterimol/B3: 4.86557
Sterimol/B4: 6.38357	Sterimol/L: 20.46

Surface and Volume Properties
Accessible surface: 696.212	Positive charged surface: 355.135	Negative charged surface: 341.077	Volume: 396
Hydrophobic surface: 526.856	Hydrophilic surface: 169.356

Pharmacophoric Properties
Hydrogen bond donors: 3	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.