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MMsINC code: MMs00425161

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C21H26N2O3S/c1-2-27(25,26)23-15-13-19(14-16-23)21(24)22-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7194 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -3.81902	SlogP: 3.0494	Reactive groups: 0

Topological Properties
Globularity: 0.107771	Sterimol/B1: 2.58152	Sterimol/B2: 5.02774	Sterimol/B3: 5.47717
Sterimol/B4: 6.64853	Sterimol/L: 16.0266

Surface and Volume Properties
Accessible surface: 652.717	Positive charged surface: 394.966	Negative charged surface: 257.751	Volume: 371.5
Hydrophobic surface: 548.854	Hydrophilic surface: 103.863

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.