MMsINC Database Search


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MMsINC code: MMs01647264

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cccc1CN(C(=O)c1cc(S(=O)(=O)NC)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0331 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -2.83757	SlogP: 2.1948	Reactive groups: 0

Topological Properties
Globularity: 0.110846	Sterimol/B1: 2.54499	Sterimol/B2: 2.64562	Sterimol/B3: 4.72224
Sterimol/B4: 7.57308	Sterimol/L: 13.7756

Surface and Volume Properties
Accessible surface: 536.707	Positive charged surface: 308.853	Negative charged surface: 227.853	Volume: 284.375
Hydrophobic surface: 409.846	Hydrophilic surface: 126.861

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.