MMsINC Database Search


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MMsINC code: MMs01354707

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S₃

SMILES:

s1c(ccc1S(=O)(=O)N1CCCC1)CC(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C18H23N3O5S3/c19-28(23,24)16-6-3-14(4-7-16)9-10-20-17(22)13-15-5-8-18(27-15)29(25,26)21-11-1-2-12-21/h3-8H,1-2,9-13H2,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4435 kcal/mol

Physical Properties
Molecular Weight: 457.596 g/mol	logS: -4.23233	SlogP: 1.08134	Reactive groups: 0

Topological Properties
Globularity: 0.0362182	Sterimol/B1: 2.39863	Sterimol/B2: 4.33453	Sterimol/B3: 4.37114
Sterimol/B4: 5.32273	Sterimol/L: 23.3975

Surface and Volume Properties
Accessible surface: 724.287	Positive charged surface: 425.367	Negative charged surface: 298.92	Volume: 387.5
Hydrophobic surface: 488.634	Hydrophilic surface: 235.653

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

MMs01354708
ENAMINE-ZINC03293653