MMsINC Database Search


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MMsINC code: MMs02449864

Type: Neutral
Formula: C₁₁H₁₃NOS₂

SMILES:

s1c2c(nc1S(=O)CCCC)cccc2

InChI:

InChI=1/C11H13NOS2/c1-2-3-8-15(13)11-12-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.212 kcal/mol

Physical Properties
Molecular Weight: 239.363 g/mol	logS: -4.0061	SlogP: 3.204	Reactive groups: 0

Topological Properties
Globularity: 0.0485874	Sterimol/B1: 2.5285	Sterimol/B2: 3.89092	Sterimol/B3: 3.92677
Sterimol/B4: 4.3066	Sterimol/L: 15.4248

Surface and Volume Properties
Accessible surface: 460.017	Positive charged surface: 274.777	Negative charged surface: 185.24	Volume: 221
Hydrophobic surface: 362.939	Hydrophilic surface: 97.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.