MMsINC Database Search


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MMsINC code: MMs03507901

Type: Neutral
Formula: C₁₃H₁₆N₂OS₂

SMILES:

s1c2c(nc1SN1CC(OC(C1)C)C)cccc2

InChI:

InChI=1/C13H16N2OS2/c1-9-7-15(8-10(2)16-9)18-13-14-11-5-3-4-6-12(11)17-13/h3-6,9-10H,7-8H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.095 kcal/mol

Physical Properties
Molecular Weight: 280.416 g/mol	logS: -4.4119	SlogP: 3.4126	Reactive groups: 0

Topological Properties
Globularity: 0.106622	Sterimol/B1: 2.21075	Sterimol/B2: 3.48877	Sterimol/B3: 5.27333
Sterimol/B4: 5.71251	Sterimol/L: 14.0768

Surface and Volume Properties
Accessible surface: 498.472	Positive charged surface: 288.131	Negative charged surface: 210.341	Volume: 261.5
Hydrophobic surface: 425.61	Hydrophilic surface: 72.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.