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MMsINC code: MMs03079564

Type: Neutral
Formula: C₉H₁₄N₂O₄S₃

SMILES:

s1c2S(=O)(=O)C(CC(NC)c2cc1S(=O)(=O)N)C

InChI:

InChI=1/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2742 kcal/mol

Physical Properties
Molecular Weight: 310.419 g/mol	logS: -2.44677	SlogP: 0.3174	Reactive groups: 0

Topological Properties
Globularity: 0.145259	Sterimol/B1: 1.969	Sterimol/B2: 4.11285	Sterimol/B3: 5.34156
Sterimol/B4: 6.72891	Sterimol/L: 11.9899

Surface and Volume Properties
Accessible surface: 460.405	Positive charged surface: 240.898	Negative charged surface: 219.507	Volume: 237
Hydrophobic surface: 228.814	Hydrophilic surface: 231.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03079565
PUBCHEM-ZINC03870400