MMsINC Database Search


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MMsINC code: MMs00379963

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cc1CC)cc1OCCOc1c2

InChI:

InChI=1/C22H22N2O3S/c1-2-16-10-17-11-19-20(27-9-8-26-19)12-18(17)24-22(16)28-14-21(25)23-13-15-6-4-3-5-7-15/h3-7,10-12H,2,8-9,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8983 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.17184	SlogP: 4.24327	Reactive groups: 0

Topological Properties
Globularity: 0.0351836	Sterimol/B1: 2.56753	Sterimol/B2: 2.9077	Sterimol/B3: 4.50296
Sterimol/B4: 11.3705	Sterimol/L: 18.5073

Surface and Volume Properties
Accessible surface: 695.375	Positive charged surface: 460.667	Negative charged surface: 228.74	Volume: 373.5
Hydrophobic surface: 560.577	Hydrophilic surface: 134.798

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

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Ions/Tautomers related molecules: no related molecules available.