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MMsINC code: MMs02934448

Type: Ionized
Formula: C₁₅H₁₆N₃O₅S₂-

SMILES:

S(=O)(=O)(NCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O5S2/c1-11-2-6-14(7-3-11)25(22,23)17-10-15(19)18-12-4-8-13(9-5-12)24(16,20)21/h2-9,17H,10H2,1H3,(H3,16,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8201 kcal/mol

Physical Properties
Molecular Weight: 382.441 g/mol	logS: -3.94421	SlogP: 0.88362	Reactive groups: 0

Topological Properties
Globularity: 0.0420747	Sterimol/B1: 2.74022	Sterimol/B2: 3.37227	Sterimol/B3: 4.14006
Sterimol/B4: 6.06	Sterimol/L: 19.556

Surface and Volume Properties
Accessible surface: 610.306	Positive charged surface: 277.803	Negative charged surface: 332.503	Volume: 318.5
Hydrophobic surface: 375.917	Hydrophilic surface: 234.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02934447
PUBCHEM-ZINC02837620