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MMsINC code: MMs02865597

Type: Ionized
Formula: C₁₂H₁₃N₂O₄S₃-

SMILES:

s1c(S(=O)(=O)NCc2ccc(cc2)C)ccc1S(=O)([O-])=[NH]

InChI:

InChI=1/C12H13N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H-,13,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8317 kcal/mol

Physical Properties
Molecular Weight: 345.444 g/mol	logS: -3.99195	SlogP: 1.77302	Reactive groups: 0

Topological Properties
Globularity: 0.0658427	Sterimol/B1: 3.02881	Sterimol/B2: 4.0764	Sterimol/B3: 4.15875
Sterimol/B4: 5.98901	Sterimol/L: 16.4939

Surface and Volume Properties
Accessible surface: 551.471	Positive charged surface: 228.683	Negative charged surface: 322.788	Volume: 279.625
Hydrophobic surface: 354.939	Hydrophilic surface: 196.532

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

MMs02865596
PUBCHEM-ZINC02047864