MMsINC Database Search


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MMsINC code: MMs00593922

Type: Neutral
Formula: C₁₃H₁₉NS

SMILES:

S(CCc1ccncc1)C1CCCCC1

InChI:

InChI=1/C13H19NS/c1-2-4-13(5-3-1)15-11-8-12-6-9-14-10-7-12/h6-7,9-10,13H,1-5,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2393 kcal/mol

Physical Properties
Molecular Weight: 221.368 g/mol	logS: -2.62479	SlogP: 3.68997	Reactive groups: 0

Topological Properties
Globularity: 0.0720746	Sterimol/B1: 2.84678	Sterimol/B2: 2.85489	Sterimol/B3: 4.20036
Sterimol/B4: 4.98128	Sterimol/L: 14.2484

Surface and Volume Properties
Accessible surface: 469.304	Positive charged surface: 351.46	Negative charged surface: 117.844	Volume: 236.5
Hydrophobic surface: 423.354	Hydrophilic surface: 45.95

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.