MMsINC Database Search


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MMsINC code: MMs01455331

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C14H16N2O3S2/c1-11(17)15-12-5-7-14(8-6-12)21(18,19)16(2)10-13-4-3-9-20-13/h3-9H,10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0004 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.08246	SlogP: 2.7936	Reactive groups: 0

Topological Properties
Globularity: 0.126876	Sterimol/B1: 3.2789	Sterimol/B2: 4.30258	Sterimol/B3: 5.01243
Sterimol/B4: 5.47896	Sterimol/L: 13.8835

Surface and Volume Properties
Accessible surface: 509.95	Positive charged surface: 297.503	Negative charged surface: 212.447	Volume: 284.25
Hydrophobic surface: 391.672	Hydrophilic surface: 118.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.