MMsINC Database Search


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MMsINC code: MMs01433444

Type: Tautomer
Formula: C₁₄H₁₇NS

SMILES:

s1cccc1CC(NCc1ccccc1)C

InChI:

InChI=1/C14H17NS/c1-12(10-14-8-5-9-16-14)15-11-13-6-3-2-4-7-13/h2-9,12,15H,10-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4635 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -3.08863	SlogP: 3.73527	Reactive groups: 0

Topological Properties
Globularity: 0.0782207	Sterimol/B1: 1.97178	Sterimol/B2: 3.18515	Sterimol/B3: 3.64059
Sterimol/B4: 8.52693	Sterimol/L: 12.5994

Surface and Volume Properties
Accessible surface: 477.419	Positive charged surface: 274.211	Negative charged surface: 203.209	Volume: 243.375
Hydrophobic surface: 447.118	Hydrophilic surface: 30.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01433443
ENAMINE-ZINC03423922