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MMsINC code: MMs03871083

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(C(C(O)=O)C)CC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C15H20N2O3S/c1-12(15(19)20)21-11-14(18)17-9-7-16(8-10-17)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.687 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.84264	SlogP: 1.5415	Reactive groups: 0

Topological Properties
Globularity: 0.0554442	Sterimol/B1: 2.58725	Sterimol/B2: 2.77707	Sterimol/B3: 4.72655
Sterimol/B4: 6.11126	Sterimol/L: 18.3226

Surface and Volume Properties
Accessible surface: 551.005	Positive charged surface: 353.22	Negative charged surface: 197.785	Volume: 291.875
Hydrophobic surface: 368.986	Hydrophilic surface: 182.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03871084
PUBCHEM-ZINC06831300