MMsINC Database Search


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MMsINC code: MMs00636331

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7788 kcal/mol

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

Topological Properties
Globularity: 0.019256	Sterimol/B1: 2.37544	Sterimol/B2: 2.70369	Sterimol/B3: 3.38529
Sterimol/B4: 7.33638	Sterimol/L: 19.7626

Surface and Volume Properties
Accessible surface: 609.778	Positive charged surface: 398.46	Negative charged surface: 211.319	Volume: 316.625
Hydrophobic surface: 487.254	Hydrophilic surface: 122.524

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.