MMsINC Database Search


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MMsINC code: MMs00274415

Type: Tautomer
Formula: C₁₃H₁₅NS

SMILES:

s1cccc1CNCCc1ccccc1

InChI:

InChI=1/C13H15NS/c1-2-5-12(6-3-1)8-9-14-11-13-7-4-10-15-13/h1-7,10,14H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1053 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -2.76142	SlogP: 3.34677	Reactive groups: 0

Topological Properties
Globularity: 0.0381551	Sterimol/B1: 2.77722	Sterimol/B2: 3.40665	Sterimol/B3: 3.60784
Sterimol/B4: 3.91822	Sterimol/L: 15.9902

Surface and Volume Properties
Accessible surface: 472.464	Positive charged surface: 262.535	Negative charged surface: 209.929	Volume: 227.875
Hydrophobic surface: 449.955	Hydrophilic surface: 22.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00274414
ASINEX-ZINC02533912