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MMsINC code: MMs01257304

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S₂

SMILES:

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

InChI:

InChI=1/C17H21N3O5S2/c1-20(2)27(24,25)16-9-5-14(6-10-16)17(21)19-12-11-13-3-7-15(8-4-13)26(18,22)23/h3-10H,11-12H2,1-2H3,(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)=33.8268 kcal/mol

Physical Properties
Molecular Weight: 411.503 g/mol	logS: -3.50055	SlogP: 0.55677	Reactive groups: 0

Topological Properties
Globularity: 0.0355498	Sterimol/B1: 1.969	Sterimol/B2: 3.62771	Sterimol/B3: 4.19313
Sterimol/B4: 6.32479	Sterimol/L: 21.686

Surface and Volume Properties
Accessible surface: 666.099	Positive charged surface: 394.628	Negative charged surface: 271.471	Volume: 353.75
Hydrophobic surface: 434.436	Hydrophilic surface: 231.663

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

MMs01257305
ENAMINE-ZINC02623942