MMsINC Database Search


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MMsINC code: MMs01161604

Type: Neutral
Formula: C₂₄H₃₄N₂O₂S

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(C(C)C)C(=O)CCCCCC

InChI:

InChI=1/C24H34N2O2S/c1-4-5-6-10-15-23(27)26(20(2)3)19-24(28)25(18-22-14-11-16-29-22)17-21-12-8-7-9-13-21/h7-9,11-14,16,20H,4-6,10,15,17-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1728 kcal/mol

Physical Properties
Molecular Weight: 414.614 g/mol	logS: -5.9906	SlogP: 6.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0948813	Sterimol/B1: 2.53833	Sterimol/B2: 5.97013	Sterimol/B3: 6.44065
Sterimol/B4: 7.06482	Sterimol/L: 20.2094

Surface and Volume Properties
Accessible surface: 733.535	Positive charged surface: 480.146	Negative charged surface: 253.389	Volume: 432.125
Hydrophobic surface: 634.802	Hydrophilic surface: 98.733

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.