MMsINC Database Search


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MMsINC code: MMs01048948

Type: Neutral
Formula: C₂₂H₃₁N₃O₃S

SMILES:

S(CC(=O)N(C(C)C)C(C)C)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C22H31N3O3S/c1-16(2)25(17(3)4)22(27)15-29-20-13-24(19-8-6-5-7-18(19)20)14-21(26)23-9-11-28-12-10-23/h5-8,13,16-17H,9-12,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.906 kcal/mol

Physical Properties
Molecular Weight: 417.574 g/mol	logS: -4.32367	SlogP: 3.504	Reactive groups: 0

Topological Properties
Globularity: 0.075247	Sterimol/B1: 2.40116	Sterimol/B2: 4.11206	Sterimol/B3: 5.1148
Sterimol/B4: 9.37121	Sterimol/L: 16.8453

Surface and Volume Properties
Accessible surface: 709.263	Positive charged surface: 470.281	Negative charged surface: 233.315	Volume: 411.125
Hydrophobic surface: 536.183	Hydrophilic surface: 173.08

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.