MMsINC Database Search


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MMsINC code: MMs02689574

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1)CC(=O)Nc1cccnc1

InChI:

InChI=1/C14H14N2O3S/c17-14(16-13-7-4-8-15-9-13)11-20(18,19)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4918 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -2.2079	SlogP: 1.9015	Reactive groups: 0

Topological Properties
Globularity: 0.0520557	Sterimol/B1: 3.26198	Sterimol/B2: 3.43848	Sterimol/B3: 4.00431
Sterimol/B4: 4.56403	Sterimol/L: 17.3031

Surface and Volume Properties
Accessible surface: 516.445	Positive charged surface: 318.761	Negative charged surface: 197.683	Volume: 261.375
Hydrophobic surface: 411.342	Hydrophilic surface: 105.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.