MMsINC Database Search


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MMsINC code: MMs02933074

Type: Neutral
Formula: C₁₈H₂₁N₃O₆S₂

SMILES:

S(=O)(=O)(N(C(=O)CC)c1ccc(S(=O)(=O)N)cc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C18H21N3O6S2/c1-3-17(22)20-13-5-9-16(10-6-13)29(26,27)21(18(23)4-2)14-7-11-15(12-8-14)28(19,24)25/h5-12H,3-4H2,1-2H3,(H,20,22)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9358 kcal/mol

Physical Properties
Molecular Weight: 439.513 g/mol	logS: -4.37489	SlogP: 1.8144	Reactive groups: 0

Topological Properties
Globularity: 0.0653472	Sterimol/B1: 3.55997	Sterimol/B2: 4.37868	Sterimol/B3: 4.63462
Sterimol/B4: 7.55677	Sterimol/L: 19.7232

Surface and Volume Properties
Accessible surface: 669.148	Positive charged surface: 376.535	Negative charged surface: 292.614	Volume: 369.75
Hydrophobic surface: 382.141	Hydrophilic surface: 287.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02933075
PUBCHEM-ZINC02828475