MMsINC Database Search


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MMsINC code: MMs02676937

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9381 kcal/mol

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

Topological Properties
Globularity: 0.0538054	Sterimol/B1: 2.50754	Sterimol/B2: 2.67784	Sterimol/B3: 4.2223
Sterimol/B4: 5.00714	Sterimol/L: 14.0929

Surface and Volume Properties
Accessible surface: 430.805	Positive charged surface: 240.61	Negative charged surface: 190.195	Volume: 213.375
Hydrophobic surface: 329.587	Hydrophilic surface: 101.218

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.