MMsINC Database Search


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MMsINC code: MMs00240306

Type: Neutral
Formula: C₂₃H₃₀N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCCC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H30N2O2S/c1-16(2)18-10-12-20(13-11-18)25(23(27)21-14-9-17(3)28-21)15-22(26)24-19-7-5-4-6-8-19/h9-14,16,19H,4-8,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.148 kcal/mol

Physical Properties
Molecular Weight: 398.571 g/mol	logS: -6.51701	SlogP: 5.27562	Reactive groups: 0

Topological Properties
Globularity: 0.063758	Sterimol/B1: 2.74014	Sterimol/B2: 3.22418	Sterimol/B3: 4.0884
Sterimol/B4: 10.1621	Sterimol/L: 16.8818

Surface and Volume Properties
Accessible surface: 678.057	Positive charged surface: 453.061	Negative charged surface: 224.996	Volume: 400
Hydrophobic surface: 584.253	Hydrophilic surface: 93.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.