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MMsINC code: MMs01629543

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

s1cc(nc1CC(=O)Nc1ccccc1C)COC(=O)c1ccccc1NC

InChI:

InChI=1/C21H21N3O3S/c1-14-7-3-5-9-17(14)24-19(25)11-20-23-15(13-28-20)12-27-21(26)16-8-4-6-10-18(16)22-2/h3-10,13,22H,11-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.912 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.37727	SlogP: 4.29779	Reactive groups: 0

Topological Properties
Globularity: 0.053068	Sterimol/B1: 3.09714	Sterimol/B2: 4.03024	Sterimol/B3: 5.05668
Sterimol/B4: 6.63729	Sterimol/L: 20.3163

Surface and Volume Properties
Accessible surface: 696.648	Positive charged surface: 428.905	Negative charged surface: 267.743	Volume: 371
Hydrophobic surface: 608.574	Hydrophilic surface: 88.074

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

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.