MMsINC Database Search


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MMsINC code: MMs00175245

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C18H21N3O5S2/c1-14(22)19-15-4-8-17(9-5-15)27(23,24)20-16-6-10-18(11-7-16)28(25,26)21-12-2-3-13-21/h4-11,20H,2-3,12-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1749 kcal/mol

Physical Properties
Molecular Weight: 423.514 g/mol	logS: -3.72211	SlogP: 2.2303	Reactive groups: 0

Topological Properties
Globularity: 0.0732882	Sterimol/B1: 2.18517	Sterimol/B2: 3.73897	Sterimol/B3: 3.96431
Sterimol/B4: 9.15734	Sterimol/L: 18.3726

Surface and Volume Properties
Accessible surface: 661.376	Positive charged surface: 390.648	Negative charged surface: 270.728	Volume: 362.5
Hydrophobic surface: 467.322	Hydrophilic surface: 194.054

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.