MMsINC Database Search


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MMsINC code: MMs03328873

Type: Neutral
Formula: C₁₉H₁₆N₄OS₂

SMILES:

s1cc(nc1NC(=O)C(Sc1[nH]c2c(n1)cccc2)C)-c1ccccc1

InChI:

InChI=1/C19H16N4OS2/c1-12(26-19-20-14-9-5-6-10-15(14)21-19)17(24)23-18-22-16(11-25-18)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4539 kcal/mol

Physical Properties
Molecular Weight: 380.496 g/mol	logS: -7.61791	SlogP: 4.8057	Reactive groups: 0

Topological Properties
Globularity: 0.0141144	Sterimol/B1: 2.18327	Sterimol/B2: 4.38512	Sterimol/B3: 4.50087
Sterimol/B4: 4.82837	Sterimol/L: 21.4979

Surface and Volume Properties
Accessible surface: 639.387	Positive charged surface: 333.831	Negative charged surface: 305.556	Volume: 342.375
Hydrophobic surface: 486.468	Hydrophilic surface: 152.919

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.