MMsINC Database Search


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MMsINC code: MMs00445008

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC

InChI:

InChI=1/C13H14N2O3S2/c1-14-13(16)12-7-11(9-19-12)20(17,18)15-8-10-5-3-2-4-6-10/h2-7,9,15H,8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2461 kcal/mol

Physical Properties
Molecular Weight: 310.398 g/mol	logS: -2.94356	SlogP: 1.8526	Reactive groups: 0

Topological Properties
Globularity: 0.0528574	Sterimol/B1: 3.39462	Sterimol/B2: 3.8113	Sterimol/B3: 4.1375
Sterimol/B4: 6.50753	Sterimol/L: 16.6674

Surface and Volume Properties
Accessible surface: 532.11	Positive charged surface: 281.927	Negative charged surface: 250.183	Volume: 268
Hydrophobic surface: 392.475	Hydrophilic surface: 139.635

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.