MMsINC Database Search


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MMsINC code: MMs03001089

Type: Neutral
Formula: C₁₁H₁₇NS

SMILES:

S(CCc1ccncc1)CCCC

InChI:

InChI=1/C11H17NS/c1-2-3-9-13-10-6-11-4-7-12-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8938 kcal/mol

Physical Properties
Molecular Weight: 195.33 g/mol	logS: -2.19785	SlogP: 3.15737	Reactive groups: 0

Topological Properties
Globularity: 0.0468597	Sterimol/B1: 2.72391	Sterimol/B2: 3.39236	Sterimol/B3: 3.62179
Sterimol/B4: 3.6235	Sterimol/L: 15.5888

Surface and Volume Properties
Accessible surface: 457.743	Positive charged surface: 342.499	Negative charged surface: 115.245	Volume: 212.625
Hydrophobic surface: 385.688	Hydrophilic surface: 72.055

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.