MMsINC Database Search


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MMsINC code: MMs02559361

Type: Neutral
Formula: C₁₅H₁₆N₂OS₂

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N(C2CCCCC2)C1=S

InChI:

InChI=1/C15H16N2OS2/c18-14-13(9-11-5-4-8-16-10-11)20-15(19)17(14)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6073 kcal/mol

Physical Properties
Molecular Weight: 304.438 g/mol	logS: -4.45095	SlogP: 3.6155	Reactive groups: 0

Topological Properties
Globularity: 0.0925087	Sterimol/B1: 2.39832	Sterimol/B2: 2.99686	Sterimol/B3: 4.24557
Sterimol/B4: 7.18767	Sterimol/L: 13.9941

Surface and Volume Properties
Accessible surface: 515.054	Positive charged surface: 319.353	Negative charged surface: 195.701	Volume: 276.875
Hydrophobic surface: 380.823	Hydrophilic surface: 134.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.