MMsINC Database Search


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MMsINC code: MMs00852135

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)C

InChI:

InChI=1/C14H16N2O3S2/c1-11-6-3-4-7-12(11)15-13(17)10-16(2)21(18,19)14-8-5-9-20-14/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)=69.1775 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.42035	SlogP: 2.31572	Reactive groups: 0

Topological Properties
Globularity: 0.083456	Sterimol/B1: 3.05827	Sterimol/B2: 3.67905	Sterimol/B3: 3.93154
Sterimol/B4: 7.24523	Sterimol/L: 13.3942

Surface and Volume Properties
Accessible surface: 512.583	Positive charged surface: 287.475	Negative charged surface: 225.108	Volume: 287.375
Hydrophobic surface: 427.491	Hydrophilic surface: 85.092

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.