MMsINC Database Search


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MMsINC code: MMs02931624

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)N)c(cc1)C

InChI:

InChI=1/C16H16N2O3S/c1-11-6-7-13(10-14(11)16(17)19)22(20,21)18-9-8-12-4-2-3-5-15(12)18/h2-7,10H,8-9H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6172 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.03221	SlogP: 1.84529	Reactive groups: 0

Topological Properties
Globularity: 0.113355	Sterimol/B1: 2.5097	Sterimol/B2: 2.81307	Sterimol/B3: 5.46056
Sterimol/B4: 6.22958	Sterimol/L: 13.8818

Surface and Volume Properties
Accessible surface: 511.918	Positive charged surface: 293.1	Negative charged surface: 218.818	Volume: 282
Hydrophobic surface: 366.609	Hydrophilic surface: 145.309

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.