MMsINC Database Search


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MMsINC code: MMs00240325

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCCC1)c1ccccc1C

InChI:

InChI=1/C21H26N2O2S/c1-15-8-6-7-11-18(15)23(21(25)19-13-12-16(2)26-19)14-20(24)22-17-9-4-3-5-10-17/h6-8,11-13,17H,3-5,9-10,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.456 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.17312	SlogP: 4.46064	Reactive groups: 0

Topological Properties
Globularity: 0.124905	Sterimol/B1: 2.06157	Sterimol/B2: 3.71875	Sterimol/B3: 6.69754
Sterimol/B4: 6.71439	Sterimol/L: 17.3073

Surface and Volume Properties
Accessible surface: 635.687	Positive charged surface: 432.362	Negative charged surface: 203.325	Volume: 367.625
Hydrophobic surface: 578.725	Hydrophilic surface: 56.962

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.