MMsINC Database Search


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MMsINC code: MMs01392852

Type: Neutral
Formula: C₁₇H₂₁N₃O₆S₂

SMILES:

S(=O)(=O)(NCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H21N3O6S2/c1-26-14-4-8-16(9-5-14)28(24,25)20-12-17(21)19-11-10-13-2-6-15(7-3-13)27(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)=33.3811 kcal/mol

Physical Properties
Molecular Weight: 427.502 g/mol	logS: -3.50179	SlogP: -0.02023	Reactive groups: 0

Topological Properties
Globularity: 0.037181	Sterimol/B1: 2.29866	Sterimol/B2: 3.31579	Sterimol/B3: 4.17976
Sterimol/B4: 8.54784	Sterimol/L: 21.3172

Surface and Volume Properties
Accessible surface: 701.069	Positive charged surface: 403.229	Negative charged surface: 297.84	Volume: 362.25
Hydrophobic surface: 420.917	Hydrophilic surface: 280.152

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01392853
ENAMINE-ZINC03356249