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MMsINC code: MMs01353959

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)C(NCC(C)C)C)-c1ccccc1

InChI:

InChI=1/C20H26N2O3S/c1-5-25-20(24)16-11-17(15-9-7-6-8-10-15)26-19(16)22-18(23)14(4)21-12-13(2)3/h6-11,13-14,21H,5,12H2,1-4H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8787 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -5.481	SlogP: 4.1644	Reactive groups: 0

Topological Properties
Globularity: 0.0281628	Sterimol/B1: 2.57494	Sterimol/B2: 3.48233	Sterimol/B3: 3.83124
Sterimol/B4: 12.1034	Sterimol/L: 18.4114

Surface and Volume Properties
Accessible surface: 696.367	Positive charged surface: 437.696	Negative charged surface: 258.671	Volume: 371.125
Hydrophobic surface: 548.083	Hydrophilic surface: 148.284

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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Parent related molecule:

MMs01353958
ENAMINE-ZINC03292404