MMsINC Database Search


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MMsINC code: MMs02367047

Type: Neutral
Formula: C₁₄H₁₁NO₆S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C14H11NO6S/c16-13(17)9-6-10(14(18)19)8-12(7-9)22(20,21)15-11-4-2-1-3-5-11/h1-8,15H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3655 kcal/mol

Physical Properties
Molecular Weight: 321.309 g/mol	logS: -2.98552	SlogP: 1.8838	Reactive groups: 0

Topological Properties
Globularity: 0.230582	Sterimol/B1: 3.28785	Sterimol/B2: 4.80236	Sterimol/B3: 5.78081
Sterimol/B4: 5.87506	Sterimol/L: 12.6633

Surface and Volume Properties
Accessible surface: 503.863	Positive charged surface: 257.53	Negative charged surface: 246.333	Volume: 262
Hydrophobic surface: 232.202	Hydrophilic surface: 271.661

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02367048
NCID-ZINC01760560