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MMsINC code: MMs01665865

Type: Neutral
Formula: C₁₅H₂₀NO₃S-

SMILES:

S(C(C(=O)[O-])C)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C15H21NO3S/c1-11(8-9-13-6-4-3-5-7-13)16-14(17)10-20-12(2)15(18)19/h3-7,11-12H,8-10H2,1-2H3,(H,16,17)(H,18,19)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4295 kcal/mol

Physical Properties
Molecular Weight: 294.395 g/mol	logS: -3.69684	SlogP: 0.99547	Reactive groups: 0

Topological Properties
Globularity: 0.0811453	Sterimol/B1: 2.16639	Sterimol/B2: 3.84413	Sterimol/B3: 4.72942
Sterimol/B4: 7.48228	Sterimol/L: 17.1217

Surface and Volume Properties
Accessible surface: 567.726	Positive charged surface: 324.68	Negative charged surface: 243.046	Volume: 291.25
Hydrophobic surface: 386.364	Hydrophilic surface: 181.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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

MMs01665866
ENAMINE-ZINC06509480