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MMsINC code: MMs02814340

Type: Neutral
Formula: C₁₁H₁₉N₃O₅S₃

SMILES:

s1c2S(=O)(=O)N(CC(NCC)c2cc1S(=O)(=O)N)CCOC

InChI:

InChI=1/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9379 kcal/mol

Physical Properties
Molecular Weight: 369.487 g/mol	logS: -2.16051	SlogP: -0.2077	Reactive groups: 0

Topological Properties
Globularity: 0.21416	Sterimol/B1: 2.29719	Sterimol/B2: 3.83071	Sterimol/B3: 5.40367
Sterimol/B4: 9.55771	Sterimol/L: 13.8455

Surface and Volume Properties
Accessible surface: 562.141	Positive charged surface: 345.501	Negative charged surface: 216.64	Volume: 296.625
Hydrophobic surface: 338.406	Hydrophilic surface: 223.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02814341
PUBCHEM-ZINC01554774