MMsINC Database Search


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MMsINC code: MMs03237131

Type: Neutral
Formula: C₁₃H₁₇NOS₂

SMILES:

s1c2c(nc1SC(C(O)CCC)C)cccc2

InChI:

InChI=1/C13H17NOS2/c1-3-6-11(15)9(2)16-13-14-10-7-4-5-8-12(10)17-13/h4-5,7-9,11,15H,3,6H2,1-2H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8158 kcal/mol

Physical Properties
Molecular Weight: 267.417 g/mol	logS: -4.862	SlogP: 3.9379	Reactive groups: 0

Topological Properties
Globularity: 0.0382822	Sterimol/B1: 2.47625	Sterimol/B2: 3.11955	Sterimol/B3: 3.9994
Sterimol/B4: 4.98783	Sterimol/L: 17.0735

Surface and Volume Properties
Accessible surface: 488.761	Positive charged surface: 282.672	Negative charged surface: 206.088	Volume: 255.625
Hydrophobic surface: 352.601	Hydrophilic surface: 136.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.