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MMsINC code: MMs02824297

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S1CC(NC1c1ccccc1)C(=O)NCCCC(OC)=O

InChI:

InChI=1/C15H20N2O3S/c1-20-13(18)8-5-9-16-14(19)12-10-21-15(17-12)11-6-3-2-4-7-11/h2-4,6-7,12,15,17H,5,8-10H2,1H3,(H,16,19)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6303 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.81126	SlogP: 1.5551	Reactive groups: 1

Topological Properties
Globularity: 0.0332106	Sterimol/B1: 3.31628	Sterimol/B2: 3.85602	Sterimol/B3: 3.88999
Sterimol/B4: 4.08632	Sterimol/L: 20.6642

Surface and Volume Properties
Accessible surface: 585.92	Positive charged surface: 398.599	Negative charged surface: 187.321	Volume: 295.125
Hydrophobic surface: 448.465	Hydrophilic surface: 137.455

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: no related molecules available.