MMsINC Database Search


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MMsINC code: MMs00937902

Type: Neutral
Formula: C₂₃H₂₈N₂O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)N2CCCCCC2)c1NC(=O)c1ccccc1C

InChI:

InChI=1/C23H28N2O2S/c1-16-10-4-5-11-17(16)21(26)24-22-20(18-12-6-7-13-19(18)28-22)23(27)25-14-8-2-3-9-15-25/h4-5,10-11H,2-3,6-9,12-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.467 kcal/mol

Physical Properties
Molecular Weight: 396.555 g/mol	logS: -5.87867	SlogP: 5.20376	Reactive groups: 0

Topological Properties
Globularity: 0.0979016	Sterimol/B1: 2.1652	Sterimol/B2: 4.05598	Sterimol/B3: 4.47537
Sterimol/B4: 9.90092	Sterimol/L: 16.1514

Surface and Volume Properties
Accessible surface: 626.541	Positive charged surface: 427.807	Negative charged surface: 198.735	Volume: 389.625
Hydrophobic surface: 586.516	Hydrophilic surface: 40.025

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.