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MMsINC code: MMs00993691

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CCCCC)C(=O)NC(=O)Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C20H25N3O4S/c1-3-4-10-15-23(28(26,27)17-12-6-5-7-13-17)20(25)22-19(24)21-18-14-9-8-11-16(18)2/h5-9,11-14H,3-4,10,15H2,1-2H3,(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9483 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.31757	SlogP: 4.11762	Reactive groups: 0

Topological Properties
Globularity: 0.121981	Sterimol/B1: 1.99567	Sterimol/B2: 4.28573	Sterimol/B3: 4.85069
Sterimol/B4: 10.6642	Sterimol/L: 16.4595

Surface and Volume Properties
Accessible surface: 674.925	Positive charged surface: 399.519	Negative charged surface: 275.406	Volume: 378.5
Hydrophobic surface: 537.543	Hydrophilic surface: 137.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.