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MMsINC code: MMs03801786

Type: Ionized
Formula: C₁₃H₁₁N₂O₃S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2ccccc2S)cc1

InChI:

InChI=1/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8H,(H4,14,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6399 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -4.62385	SlogP: 2.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0388843	Sterimol/B1: 2.46958	Sterimol/B2: 2.67782	Sterimol/B3: 3.82309
Sterimol/B4: 6.37501	Sterimol/L: 15.9881

Surface and Volume Properties
Accessible surface: 506.801	Positive charged surface: 203.49	Negative charged surface: 303.311	Volume: 259.5
Hydrophobic surface: 315.097	Hydrophilic surface: 191.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03801785
PUBCHEM-ZINC06567820