MMsINC Database Search


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MMsINC code: MMs01143094

Type: Neutral
Formula: C₂₄H₃₄N₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(=O)C(C)C)CC(CC)C

InChI:

InChI=1/C24H34N2O2S/c1-6-19(4)14-26(24(28)18(2)3)17-23(27)25(15-21-10-8-7-9-11-21)16-22-13-12-20(5)29-22/h7-13,18-19H,6,14-17H2,1-5H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0921 kcal/mol

Physical Properties
Molecular Weight: 414.614 g/mol	logS: -5.03643	SlogP: 5.64882	Reactive groups: 0

Topological Properties
Globularity: 0.0938425	Sterimol/B1: 3.52481	Sterimol/B2: 4.25855	Sterimol/B3: 6.75766
Sterimol/B4: 7.76651	Sterimol/L: 17.2135

Surface and Volume Properties
Accessible surface: 701.885	Positive charged surface: 430.908	Negative charged surface: 270.977	Volume: 432.5
Hydrophobic surface: 583.615	Hydrophilic surface: 118.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.