MMsINC Database Search


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MMsINC code: MMs03211015

Type: Neutral
Formula: C₁₃H₁₉NS

SMILES:

SC(CN1CCCCC1)c1ccccc1

InChI:

InChI=1/C13H19NS/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14/h1,3-4,7-8,13,15H,2,5-6,9-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2477 kcal/mol

Physical Properties
Molecular Weight: 221.368 g/mol	logS: -2.99894	SlogP: 3.2389	Reactive groups: 1

Topological Properties
Globularity: 0.0703784	Sterimol/B1: 2.73984	Sterimol/B2: 3.57816	Sterimol/B3: 3.93165
Sterimol/B4: 4.89966	Sterimol/L: 14.2371

Surface and Volume Properties
Accessible surface: 452.576	Positive charged surface: 299.459	Negative charged surface: 153.117	Volume: 233.375
Hydrophobic surface: 409.281	Hydrophilic surface: 43.295

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

MMs03211016
PUBCHEM-ZINC05139001