MMsINC Database Search


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MMsINC code: MMs01335262

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H23N3O5S2/c1-15-5-9-17(10-6-15)28(24,25)21-19(23)20-16-7-11-18(12-8-16)29(26,27)22-13-3-2-4-14-22/h5-12H,2-4,13-14H2,1H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.05028 kcal/mol

Physical Properties
Molecular Weight: 437.541 g/mol	logS: -4.61677	SlogP: 2.68002	Reactive groups: 0

Topological Properties
Globularity: 0.0623366	Sterimol/B1: 2.24025	Sterimol/B2: 3.58754	Sterimol/B3: 4.7204
Sterimol/B4: 8.17122	Sterimol/L: 19.2597

Surface and Volume Properties
Accessible surface: 682.973	Positive charged surface: 400.867	Negative charged surface: 282.106	Volume: 379.125
Hydrophobic surface: 511.717	Hydrophilic surface: 171.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.