MMsINC Database Search


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MMsINC code: MMs02335388

Type: Ionized
Formula: C₁₉H₂₀N₃O₆S₂+

SMILES:

S1(=O)(=O)N(CC[NH+](CCN2S(=O)(=O)c3c(cccc3)C2=O)C)C(=O)c2c1c
ccc2

InChI:

InChI=1/C19H19N3O6S2/c1-20(10-12-21-18(23)14-6-2-4-8-16(14)29(21,25)26)11-13-22-19(24)15-7-3-5-9-17(15)30(22,27)28/h2-9H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1769 kcal/mol

Physical Properties
Molecular Weight: 450.516 g/mol	logS: -3.9359	SlogP: -0.8095	Reactive groups: 0

Topological Properties
Globularity: 0.0803498	Sterimol/B1: 2.26336	Sterimol/B2: 4.32117	Sterimol/B3: 4.4553
Sterimol/B4: 7.04082	Sterimol/L: 19.2693

Surface and Volume Properties
Accessible surface: 665.157	Positive charged surface: 351.46	Negative charged surface: 313.697	Volume: 380.5
Hydrophobic surface: 442.032	Hydrophilic surface: 223.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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: 0

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Parent related molecule:

MMs02335387
NCID-ZINC01707043