MMsINC Database Search


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MMsINC code: MMs02797678

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1

InChI:

InChI=1/C15H18N2O4S3/c18-23(19,16-12-13-5-4-10-22-13)14-6-3-7-15(11-14)24(20,21)17-8-1-2-9-17/h3-7,10-11,16H,1-2,8-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.72849 kcal/mol

Physical Properties
Molecular Weight: 386.517 g/mol	logS: -3.26337	SlogP: 2.2775	Reactive groups: 0

Topological Properties
Globularity: 0.146068	Sterimol/B1: 2.42077	Sterimol/B2: 2.67447	Sterimol/B3: 5.86372
Sterimol/B4: 8.41238	Sterimol/L: 14.4446

Surface and Volume Properties
Accessible surface: 579.026	Positive charged surface: 284.939	Negative charged surface: 294.087	Volume: 323.125
Hydrophobic surface: 439.533	Hydrophilic surface: 139.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.