MMsINC Database Search


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MMsINC code: MMs01011029

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)NCCCOCC

InChI:

InChI=1/C22H23N3O2S/c1-3-27-12-4-11-23-21(26)17-9-10-19-20(13-17)28-22-24-18(14-25(19)22)16-7-5-15(2)6-8-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4285 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -6.59961	SlogP: 4.46872	Reactive groups: 0

Topological Properties
Globularity: 0.00418301	Sterimol/B1: 2.07882	Sterimol/B2: 2.37655	Sterimol/B3: 2.51369
Sterimol/B4: 8.27749	Sterimol/L: 24.963

Surface and Volume Properties
Accessible surface: 724.122	Positive charged surface: 436.926	Negative charged surface: 287.195	Volume: 381.875
Hydrophobic surface: 606.413	Hydrophilic surface: 117.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.