MMsINC Database Search


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MMsINC code: MMs01831838

Type: Neutral
Formula: C₂₄H₂₆N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N=C1N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C24H26N2O2S/c1-2-28-21-10-8-19(9-11-21)17-22-23(27)25-24(29-22)26-14-12-20(13-15-26)16-18-6-4-3-5-7-18/h3-11,17,20H,2,12-16H2,1H3/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9695 kcal/mol

Physical Properties
Molecular Weight: 406.55 g/mol	logS: -6.22856	SlogP: 5.01027	Reactive groups: 0

Topological Properties
Globularity: 0.0237515	Sterimol/B1: 3.0595	Sterimol/B2: 3.51416	Sterimol/B3: 4.03603
Sterimol/B4: 5.37954	Sterimol/L: 23.8292

Surface and Volume Properties
Accessible surface: 711.126	Positive charged surface: 458.705	Negative charged surface: 252.421	Volume: 400.75
Hydrophobic surface: 581.218	Hydrophilic surface: 129.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.