MMsINC Database Search


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MMsINC code: MMs02862491

Type: Neutral
Formula: C₁₁H₁₃NS₂

SMILES:

s1c2c(nc1SCCCC)cccc2

InChI:

InChI=1/C11H13NS2/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5287 kcal/mol

Physical Properties
Molecular Weight: 223.364 g/mol	logS: -4.73733	SlogP: 4.1885	Reactive groups: 0

Topological Properties
Globularity: 0.0137258	Sterimol/B1: 2.37506	Sterimol/B2: 2.37629	Sterimol/B3: 3.83341
Sterimol/B4: 4.03674	Sterimol/L: 15.7334

Surface and Volume Properties
Accessible surface: 443.545	Positive charged surface: 253.45	Negative charged surface: 190.095	Volume: 217.875
Hydrophobic surface: 348.585	Hydrophilic surface: 94.96

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.