MMsINC Database Search


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MMsINC code: MMs01153315

Type: Neutral
Formula: C₂₅H₃₆N₂O₂S

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(C(=O)CCCCC)CC(C)C

InChI:

InChI=1/C25H36N2O2S/c1-5-6-8-13-24(28)26(16-20(2)3)19-25(29)27(17-22-11-9-7-10-12-22)18-23-21(4)14-15-30-23/h7,9-12,14-15,20H,5-6,8,13,16-19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2102 kcal/mol

Physical Properties
Molecular Weight: 428.641 g/mol	logS: -5.71218	SlogP: 6.18302	Reactive groups: 0

Topological Properties
Globularity: 0.149657	Sterimol/B1: 2.52918	Sterimol/B2: 5.83556	Sterimol/B3: 7.00575
Sterimol/B4: 7.14507	Sterimol/L: 18.333

Surface and Volume Properties
Accessible surface: 754.501	Positive charged surface: 485.382	Negative charged surface: 269.119	Volume: 447.625
Hydrophobic surface: 648.168	Hydrophilic surface: 106.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.