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MMsINC code: MMs00484154

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(CCC(N)C(=O)NC(Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C15H22N2O3S/c1-20-15(19)13(10-11-6-4-3-5-7-11)17-14(18)12(16)8-9-21-2/h3-7,12-13H,8-10,16H2,1-2H3,(H,17,18)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2899 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.88566	SlogP: 0.96727	Reactive groups: 0

Topological Properties
Globularity: 0.108076	Sterimol/B1: 2.06465	Sterimol/B2: 3.20248	Sterimol/B3: 4.44172
Sterimol/B4: 10.8704	Sterimol/L: 15.6625

Surface and Volume Properties
Accessible surface: 593.628	Positive charged surface: 393.407	Negative charged surface: 200.222	Volume: 304.375
Hydrophobic surface: 448.284	Hydrophilic surface: 145.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs00484155
BACHEM-ZINC02561075