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MMsINC code: MMs02858407

Type: Neutral
Formula: C₁₄H₁₇NOS

SMILES:

s1cc(c2c1cccc2)C(O)CN1CCCC1

InChI:

InChI=1/C14H17NOS/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14/h1-2,5-6,10,13,16H,3-4,7-9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.087 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -3.1066	SlogP: 3.126	Reactive groups: 0

Topological Properties
Globularity: 0.0780004	Sterimol/B1: 2.54873	Sterimol/B2: 3.20478	Sterimol/B3: 3.50747
Sterimol/B4: 6.92789	Sterimol/L: 13.7706

Surface and Volume Properties
Accessible surface: 467.097	Positive charged surface: 283.373	Negative charged surface: 179.321	Volume: 246.5
Hydrophobic surface: 427.851	Hydrophilic surface: 39.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02858408
PUBCHEM-ZINC02029158