MMsINC Database Search


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MMsINC code: MMs02886427

Type: Neutral
Formula: C₁₁H₇NO₆S₃

SMILES:

S(O)(=O)(=O)c1cc(N=C=S)cc2c1cccc2S(O)(=O)=O

InChI:

InChI=1/C11H7NO6S3/c13-20(14,15)10-3-1-2-8-9(10)4-7(12-6-19)5-11(8)21(16,17)18/h1-5H,(H,13,14,15)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5898 kcal/mol

Physical Properties
Molecular Weight: 345.376 g/mol	logS: -4.54649	SlogP: 0.9361	Reactive groups: 1

Topological Properties
Globularity: 0.0322641	Sterimol/B1: 2.53132	Sterimol/B2: 2.64298	Sterimol/B3: 3.1495
Sterimol/B4: 8.81525	Sterimol/L: 12.9752

Surface and Volume Properties
Accessible surface: 483.372	Positive charged surface: 152.563	Negative charged surface: 319.738	Volume: 245.875
Hydrophobic surface: 146.335	Hydrophilic surface: 337.037

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02886428
PUBCHEM-ZINC02384905