MMsINC Database Search


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MMsINC code: MMs02510331

Type: Neutral
Formula: C₁₂H₉NO₃S

SMILES:

S(=O)(c1ccccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C12H9NO3S/c14-13(15)11-8-4-5-9-12(11)17(16)10-6-2-1-3-7-10/h1-9H/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.85 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -4.28914	SlogP: 2.7615	Reactive groups: 0

Topological Properties
Globularity: 0.146744	Sterimol/B1: 2.20076	Sterimol/B2: 3.92728	Sterimol/B3: 5.04449
Sterimol/B4: 5.08496	Sterimol/L: 11.7352

Surface and Volume Properties
Accessible surface: 418.148	Positive charged surface: 190.391	Negative charged surface: 227.757	Volume: 211.5
Hydrophobic surface: 317.927	Hydrophilic surface: 100.221

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.