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MMsINC code: MMs02477271

Type: Neutral
Formula: C₁₁H₂₁NO₂S

SMILES:

S1CC(NC1C(CCCC)CC)C(O)=O

InChI:

InChI=1/C11H21NO2S/c1-3-5-6-8(4-2)10-12-9(7-15-10)11(13)14/h8-10,12H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3641 kcal/mol

Physical Properties
Molecular Weight: 231.36 g/mol	logS: -3.1664	SlogP: 2.3185	Reactive groups: 0

Topological Properties
Globularity: 0.0829027	Sterimol/B1: 3.22978	Sterimol/B2: 3.50097	Sterimol/B3: 3.9146
Sterimol/B4: 5.00094	Sterimol/L: 15.2984

Surface and Volume Properties
Accessible surface: 460.288	Positive charged surface: 323.397	Negative charged surface: 136.891	Volume: 232.75
Hydrophobic surface: 283.574	Hydrophilic surface: 176.714

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02477272
NCID-ZINC05575029