MMsINC Database Search


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MMsINC code: MMs00104213

Type: Neutral
Formula: C₁₃H₉NO₃S

SMILES:

s1c2nc3cc(OC)ccc3cc2cc1C(O)=O

InChI:

InChI=1/C13H9NO3S/c1-17-9-3-2-7-4-8-5-11(13(15)16)18-12(8)14-10(7)6-9/h2-6H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6206 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -4.41105	SlogP: 3.1563	Reactive groups: 0

Topological Properties
Globularity: 0.00385669	Sterimol/B1: 2.37455	Sterimol/B2: 2.37554	Sterimol/B3: 3.62945
Sterimol/B4: 4.31419	Sterimol/L: 16.3959

Surface and Volume Properties
Accessible surface: 452.824	Positive charged surface: 242.481	Negative charged surface: 199.271	Volume: 224.25
Hydrophobic surface: 311.056	Hydrophilic surface: 141.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00104214
ASINEX-ZINC00269789