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MMsINC code: MMs00627563

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)NCC1OCCC1

InChI:

InChI=1/C15H20N2O3S/c1-19-14(18)9-11-4-6-12(7-5-11)17-15(21)16-10-13-3-2-8-20-13/h4-7,13H,2-3,8-10H2,1H3,(H2,16,17,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9772 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -3.78305	SlogP: 1.86747	Reactive groups: 1

Topological Properties
Globularity: 0.0427096	Sterimol/B1: 2.47344	Sterimol/B2: 2.90239	Sterimol/B3: 4.58815
Sterimol/B4: 5.18502	Sterimol/L: 20.0436

Surface and Volume Properties
Accessible surface: 588.521	Positive charged surface: 428.458	Negative charged surface: 160.064	Volume: 292.125
Hydrophobic surface: 449.08	Hydrophilic surface: 139.441

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: no related molecules available.