MMsINC Database Search


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MMsINC code: MMs00003478

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5848 kcal/mol

Physical Properties
Molecular Weight: 276.316 g/mol	logS: -3.29884	SlogP: 1.3875	Reactive groups: 0

Topological Properties
Globularity: 0.116907	Sterimol/B1: 2.77392	Sterimol/B2: 3.30889	Sterimol/B3: 5.18542
Sterimol/B4: 5.96908	Sterimol/L: 14.2056

Surface and Volume Properties
Accessible surface: 477.823	Positive charged surface: 241.406	Negative charged surface: 236.417	Volume: 240.375
Hydrophobic surface: 322.752	Hydrophilic surface: 155.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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.