MMsINC Database Search


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MMsINC code: MMs01065368

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)Nc1cc(OCC)ccc1OCC

InChI:

InChI=1/C22H23N3O3S/c1-4-27-16-11-12-19(28-5-2)18(13-16)24-21(26)17-14-23-22(29-3)25-20(17)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.262 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -7.03123	SlogP: 4.9152	Reactive groups: 0

Topological Properties
Globularity: 0.0774198	Sterimol/B1: 2.48473	Sterimol/B2: 4.10473	Sterimol/B3: 5.54324
Sterimol/B4: 10.9053	Sterimol/L: 17.761

Surface and Volume Properties
Accessible surface: 717.965	Positive charged surface: 468.643	Negative charged surface: 247.296	Volume: 390
Hydrophobic surface: 579.814	Hydrophilic surface: 138.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.