MMsINC Database Search


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MMsINC code: MMs01439190

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H25N3O4S2/c1-4-23(5-2)29(26,27)19-12-8-17(9-13-19)22-20(25)14-28-18-10-6-16(7-11-18)21-15(3)24/h6-13H,4-5,14H2,1-3H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1804 kcal/mol

Physical Properties
Molecular Weight: 435.569 g/mol	logS: -5.18014	SlogP: 3.4063	Reactive groups: 0

Topological Properties
Globularity: 0.0229287	Sterimol/B1: 2.49033	Sterimol/B2: 2.64982	Sterimol/B3: 5.09579
Sterimol/B4: 6.38631	Sterimol/L: 23.8247

Surface and Volume Properties
Accessible surface: 719.043	Positive charged surface: 421.616	Negative charged surface: 297.427	Volume: 398
Hydrophobic surface: 495.138	Hydrophilic surface: 223.905

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.