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MMsINC code: MMs01994108

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

S1CCN(CC1)CC(O)COCc1ccccc1

InChI:

InChI=1/C14H21NO2S/c16-14(10-15-6-8-18-9-7-15)12-17-11-13-4-2-1-3-5-13/h1-5,14,16H,6-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3085 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -2.33715	SlogP: 1.8793	Reactive groups: 0

Topological Properties
Globularity: 0.0665882	Sterimol/B1: 3.08129	Sterimol/B2: 3.67079	Sterimol/B3: 3.99786
Sterimol/B4: 4.56794	Sterimol/L: 16.6481

Surface and Volume Properties
Accessible surface: 533.971	Positive charged surface: 373.147	Negative charged surface: 160.825	Volume: 269.625
Hydrophobic surface: 437.708	Hydrophilic surface: 96.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01994109
IFLAB-ZINC02692786