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MMsINC code: MMs01670547

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCCc2ccccc2)c(cc1)C

InChI:

InChI=1/C21H26N2O3S/c1-17-10-11-19(27(25,26)23-14-6-3-7-15-23)16-20(17)21(24)22-13-12-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3978 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.50201	SlogP: 3.14209	Reactive groups: 0

Topological Properties
Globularity: 0.0559017	Sterimol/B1: 2.14567	Sterimol/B2: 2.79358	Sterimol/B3: 5.08294
Sterimol/B4: 9.98155	Sterimol/L: 18.7513

Surface and Volume Properties
Accessible surface: 666.745	Positive charged surface: 424.617	Negative charged surface: 242.128	Volume: 373.625
Hydrophobic surface: 582.886	Hydrophilic surface: 83.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.