MMsINC Database Search


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MMsINC code: MMs02855614

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(=O)(=O)(c1ccc(NO)cc1)c1ccc(N)cc1

InChI:

InChI=1/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6214 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.59458	SlogP: 1.9027	Reactive groups: 0

Topological Properties
Globularity: 0.146263	Sterimol/B1: 2.49276	Sterimol/B2: 3.63331	Sterimol/B3: 4.63514
Sterimol/B4: 5.40805	Sterimol/L: 14.2042

Surface and Volume Properties
Accessible surface: 462.02	Positive charged surface: 245.914	Negative charged surface: 216.106	Volume: 229.125
Hydrophobic surface: 259.906	Hydrophilic surface: 202.114

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.