MMsINC Database Search


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MMsINC code: MMs02581416

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(NC(=O)NCCCC)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C20H25N3O4S/c1-4-5-12-21-20(25)23-28(26,27)18-10-8-17(9-11-18)22-19(24)16-7-6-14(2)15(3)13-16/h6-11,13H,4-5,12H2,1-3H3,(H,22,24)(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6876 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.61331	SlogP: 3.34374	Reactive groups: 0

Topological Properties
Globularity: 0.032803	Sterimol/B1: 2.38361	Sterimol/B2: 2.87895	Sterimol/B3: 4.72864
Sterimol/B4: 9.56744	Sterimol/L: 21.1559

Surface and Volume Properties
Accessible surface: 704.548	Positive charged surface: 430.094	Negative charged surface: 274.453	Volume: 376
Hydrophobic surface: 518.231	Hydrophilic surface: 186.317

Pharmacophoric Properties
Hydrogen bond donors: 3	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.