MMsINC Database Search


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MMsINC code: MMs00197850

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

S(=O)(=O)(CCc1ccncc1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C14H13NO5S/c16-13-2-1-11(9-12(13)14(17)18)21(19,20)8-5-10-3-6-15-7-4-10/h1-4,6-7,9,16H,5,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4875 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -1.70425	SlogP: 1.50177	Reactive groups: 0

Topological Properties
Globularity: 0.0929636	Sterimol/B1: 2.41804	Sterimol/B2: 3.53663	Sterimol/B3: 4.29456
Sterimol/B4: 6.81419	Sterimol/L: 14.644

Surface and Volume Properties
Accessible surface: 515.445	Positive charged surface: 306.876	Negative charged surface: 208.569	Volume: 263.375
Hydrophobic surface: 309.611	Hydrophilic surface: 205.834

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00197851
ASINEX-ZINC00862331