MMsINC Database Search


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MMsINC code: MMs00445051

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)NCCc2ccccc2)cc1C(=O)NC

InChI:

InChI=1/C14H16N2O3S2/c1-15-14(17)13-9-12(10-20-13)21(18,19)16-8-7-11-5-3-2-4-6-11/h2-6,9-10,16H,7-8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7576 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.00503	SlogP: 1.62867	Reactive groups: 0

Topological Properties
Globularity: 0.0663497	Sterimol/B1: 3.21862	Sterimol/B2: 3.32004	Sterimol/B3: 4.29602
Sterimol/B4: 7.32231	Sterimol/L: 16.6766

Surface and Volume Properties
Accessible surface: 560.933	Positive charged surface: 308.048	Negative charged surface: 252.885	Volume: 283.625
Hydrophobic surface: 420.54	Hydrophilic surface: 140.393

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.