MMsINC Database Search


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MMsINC code: MMs03371005

Type: Neutral
Formula: C₁₅H₁₇NS

SMILES:

SCCc1ccccc1-c1ccccc1CN

InChI:

InChI=1/C15H17NS/c16-11-13-6-2-4-8-15(13)14-7-3-1-5-12(14)9-10-17/h1-8,17H,9-11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8053 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -4.49967	SlogP: 3.55097	Reactive groups: 1

Topological Properties
Globularity: 0.411056	Sterimol/B1: 3.59134	Sterimol/B2: 4.17612	Sterimol/B3: 4.64465
Sterimol/B4: 6.75624	Sterimol/L: 12.1487

Surface and Volume Properties
Accessible surface: 461.564	Positive charged surface: 284.688	Negative charged surface: 175.94	Volume: 254.125
Hydrophobic surface: 352.173	Hydrophilic surface: 109.391

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

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Ions/Tautomers related molecules

MMs03371006
PUBCHEM-ZINC05751687