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MMsINC code: MMs03079567

Type: Ionized
Formula: C₉H₁₄N₂O₄S₃

SMILES:

s1c2S(=O)(=O)C(CC([NH2+]C)c2cc1S(=O)([O-])=[NH])C

InChI:

InChI=1/C9H13N2O4S3/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,(H-,10,14,15)/q-1/p+1/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.539 kcal/mol

Physical Properties
Molecular Weight: 310.419 g/mol	logS: -2.44677	SlogP: -0.3846	Reactive groups: 0

Topological Properties
Globularity: 0.14753	Sterimol/B1: 2.10043	Sterimol/B2: 3.3599	Sterimol/B3: 5.38311
Sterimol/B4: 7.4073	Sterimol/L: 11.8692

Surface and Volume Properties
Accessible surface: 465.01	Positive charged surface: 234.641	Negative charged surface: 230.369	Volume: 240.875
Hydrophobic surface: 224.41	Hydrophilic surface: 240.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs03079566
PUBCHEM-ZINC03870401