MMsINC Database Search


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MMsINC code: MMs02295533

Type: Neutral
Formula: C₁₃H₈N₂O₃S

SMILES:

s1c2cc([N+](=O)[O-])ccc2nc1-c1ccc(O)cc1

InChI:

InChI=1/C13H8N2O3S/c16-10-4-1-8(2-5-10)13-14-11-6-3-9(15(17)18)7-12(11)19-13/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5999 kcal/mol

Physical Properties
Molecular Weight: 272.284 g/mol	logS: -5.18393	SlogP: 3.5771	Reactive groups: 0

Topological Properties
Globularity: 0.00161656	Sterimol/B1: 2.14289	Sterimol/B2: 2.22711	Sterimol/B3: 2.99397
Sterimol/B4: 4.96906	Sterimol/L: 16.2683

Surface and Volume Properties
Accessible surface: 461.77	Positive charged surface: 202.931	Negative charged surface: 258.839	Volume: 230
Hydrophobic surface: 303.277	Hydrophilic surface: 158.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.