MMsINC Database Search


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MMsINC code: MMs01822875

Type: Neutral
Formula: C₂₄H₂₅N₃O₂S

SMILES:

s1cc(nc1/C(=C\Nc1ccc(OCCCC)cc1)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C24H25N3O2S/c1-3-5-14-29-22-12-8-20(9-13-22)26-16-19(15-25)24-27-23(17-30-24)18-6-10-21(11-7-18)28-4-2/h6-13,16-17,26H,3-5,14H2,1-2H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.753 kcal/mol

Physical Properties
Molecular Weight: 419.549 g/mol	logS: -6.17757	SlogP: 6.36428	Reactive groups: 0

Topological Properties
Globularity: 0.00678398	Sterimol/B1: 2.54916	Sterimol/B2: 2.54967	Sterimol/B3: 4.22427
Sterimol/B4: 11.2148	Sterimol/L: 21.7223

Surface and Volume Properties
Accessible surface: 761.581	Positive charged surface: 437.442	Negative charged surface: 324.139	Volume: 416.75
Hydrophobic surface: 612.878	Hydrophilic surface: 148.703

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.