MMsINC Database Search


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MMsINC code: MMs02305802

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S(O)(=O)(=O)c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C12H11NO3S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H,13H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3797 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -3.58221	SlogP: 1.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0128881	Sterimol/B1: 2.42061	Sterimol/B2: 2.58725	Sterimol/B3: 2.99788
Sterimol/B4: 4.83484	Sterimol/L: 14.8885

Surface and Volume Properties
Accessible surface: 440.929	Positive charged surface: 202.707	Negative charged surface: 227.152	Volume: 217
Hydrophobic surface: 257.301	Hydrophilic surface: 183.628

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02305803
NCID-ZINC01669748