MMsINC Database Search


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MMsINC code: MMs02676938

Type: Neutral
Formula: C₁₁H₁₃NS₂

SMILES:

s1c2c(nc1SC(CC)C)cccc2

InChI:

InChI=1/C11H13NS2/c1-3-8(2)13-11-12-9-6-4-5-7-10(9)14-11/h4-8H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2903 kcal/mol

Physical Properties
Molecular Weight: 223.364 g/mol	logS: -4.54932	SlogP: 4.1869	Reactive groups: 0

Topological Properties
Globularity: 0.0537616	Sterimol/B1: 2.50729	Sterimol/B2: 2.67797	Sterimol/B3: 4.22116
Sterimol/B4: 5.00759	Sterimol/L: 14.093

Surface and Volume Properties
Accessible surface: 424.994	Positive charged surface: 238.951	Negative charged surface: 186.043	Volume: 213.625
Hydrophobic surface: 324.848	Hydrophilic surface: 100.146

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