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MMsINC code: MMs01686420

Type: Tautomer
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(CC(=O)c1ccc(cc1)CNC(=O)C)c1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C21H23N3O3S/c1-15(25)22-13-16-7-9-17(10-8-16)20(26)14-28-21-23-18-5-3-4-6-19(18)24(21)11-12-27-2/h3-10H,11-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8564 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.71711	SlogP: 3.8266	Reactive groups: 0

Topological Properties
Globularity: 0.0248261	Sterimol/B1: 2.2716	Sterimol/B2: 4.5709	Sterimol/B3: 5.68859
Sterimol/B4: 6.8248	Sterimol/L: 20.5908

Surface and Volume Properties
Accessible surface: 724.21	Positive charged surface: 465.16	Negative charged surface: 259.05	Volume: 380.25
Hydrophobic surface: 573.12	Hydrophilic surface: 151.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01686419
ENAMINE-ZINC06610541