MMsINC Database Search


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MMsINC code: MMs01750536

Type: Neutral
Formula: C₉H₅NO₃S

SMILES:

S=C1Oc2c(cc([N+](=O)[O-])cc2)C=C1

InChI:

InChI=1/C9H5NO3S/c11-10(12)7-2-3-8-6(5-7)1-4-9(14)13-8/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2074 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -4.81451	SlogP: 2.3278	Reactive groups: 0

Topological Properties
Globularity: 1.46041e-07	Sterimol/B1: 2.33055	Sterimol/B2: 2.33545	Sterimol/B3: 2.55789
Sterimol/B4: 5.68903	Sterimol/L: 12.9471

Surface and Volume Properties
Accessible surface: 369.779	Positive charged surface: 125.016	Negative charged surface: 244.763	Volume: 169.5
Hydrophobic surface: 194.279	Hydrophilic surface: 175.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.