MMsINC Database Search


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MMsINC code: MMs00115049

Type: Neutral
Formula: C₁₂H₁₅NS

SMILES:

S=C(N1CCCCC1)c1ccccc1

InChI:

InChI=1/C12H15NS/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0421 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -3.65107	SlogP: 2.848	Reactive groups: 0

Topological Properties
Globularity: 0.112674	Sterimol/B1: 3.15651	Sterimol/B2: 3.32632	Sterimol/B3: 3.42658
Sterimol/B4: 5.79564	Sterimol/L: 12.1554

Surface and Volume Properties
Accessible surface: 411.327	Positive charged surface: 252.137	Negative charged surface: 159.191	Volume: 209.5
Hydrophobic surface: 352.985	Hydrophilic surface: 58.342

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.