MMsINC Database Search


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MMsINC code: MMs00645207

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

S(CC(=O)N1CC(CCC1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C16H21NO3S/c1-2-20-16(19)13-7-6-10-17(11-13)15(18)12-21-14-8-4-3-5-9-14/h3-5,8-9,13H,2,6-7,10-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9614 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -3.5171	SlogP: 2.5804	Reactive groups: 0

Topological Properties
Globularity: 0.0222959	Sterimol/B1: 2.22321	Sterimol/B2: 2.77285	Sterimol/B3: 3.33816
Sterimol/B4: 7.40953	Sterimol/L: 18.6423

Surface and Volume Properties
Accessible surface: 579.547	Positive charged surface: 374.878	Negative charged surface: 204.669	Volume: 299.75
Hydrophobic surface: 458.282	Hydrophilic surface: 121.265

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.