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MMsINC code: MMs01380181

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C17H21N3O5S2/c1-13(21)19-12-15-4-8-17(9-5-15)27(24,25)20-11-10-14-2-6-16(7-3-14)26(18,22)23/h2-9,20H,10-12H2,1H3,(H,19,21)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.66834 kcal/mol

Physical Properties
Molecular Weight: 411.503 g/mol	logS: -3.43233	SlogP: 0.75747	Reactive groups: 0

Topological Properties
Globularity: 0.0484481	Sterimol/B1: 3.24168	Sterimol/B2: 3.67669	Sterimol/B3: 4.2319
Sterimol/B4: 8.16099	Sterimol/L: 20.0244

Surface and Volume Properties
Accessible surface: 681.515	Positive charged surface: 368.139	Negative charged surface: 313.376	Volume: 353.125
Hydrophobic surface: 404.204	Hydrophilic surface: 277.311

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01380182
ENAMINE-ZINC03336530