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MMsINC code: MMs01682195

Type: Neutral
Formula: C₁₇H₂₃N₃O₄S₂

SMILES:

S(=O)(=O)(NCCNCCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H23N3O4S2/c1-14-2-6-17(7-3-14)26(23,24)20-13-12-19-11-10-15-4-8-16(9-5-15)25(18,21)22/h2-9,19-20H,10-13H2,1H3,(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8247 kcal/mol

Physical Properties
Molecular Weight: 397.52 g/mol	logS: -3.5197	SlogP: 0.75299	Reactive groups: 0

Topological Properties
Globularity: 0.0372589	Sterimol/B1: 2.19414	Sterimol/B2: 3.46878	Sterimol/B3: 4.01001
Sterimol/B4: 7.73009	Sterimol/L: 21.5005

Surface and Volume Properties
Accessible surface: 678.278	Positive charged surface: 387.239	Negative charged surface: 291.039	Volume: 351.875
Hydrophobic surface: 447.326	Hydrophilic surface: 230.952

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

MMs01682196
ENAMINE-ZINC06590925