MMsINC Database Search


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MMsINC code: MMs00786600

Type: Neutral
Formula: C₁₃H₈N₂O₃S

SMILES:

s1c2c(nc1-c1cc([N+](=O)[O-])ccc1O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4399 kcal/mol

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

Topological Properties
Globularity: 0.00190459	Sterimol/B1: 2.14861	Sterimol/B2: 2.25481	Sterimol/B3: 3.69592
Sterimol/B4: 5.32088	Sterimol/L: 14.8784

Surface and Volume Properties
Accessible surface: 459.235	Positive charged surface: 203.069	Negative charged surface: 256.166	Volume: 226.75
Hydrophobic surface: 317.914	Hydrophilic surface: 141.321

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.