MMsINC Database Search


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MMsINC code: MMs00636332

Type: Neutral
Formula: C₁₇H₂₃NO₃S

SMILES:

S(CC(=O)N1CC(CCC1)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H23NO3S/c1-3-21-17(20)14-5-4-10-18(11-14)16(19)12-22-15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8002 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -3.99102	SlogP: 2.88882	Reactive groups: 0

Topological Properties
Globularity: 0.0192698	Sterimol/B1: 2.3751	Sterimol/B2: 2.70465	Sterimol/B3: 3.38419
Sterimol/B4: 7.33594	Sterimol/L: 19.6713

Surface and Volume Properties
Accessible surface: 606.758	Positive charged surface: 399.288	Negative charged surface: 207.47	Volume: 316.5
Hydrophobic surface: 484.281	Hydrophilic surface: 122.477

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.