MMsINC Database Search


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MMsINC code: MMs03161325

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H20N2O3S/c1-3-17-16(19)12-18(4-2)22(20,21)15-10-9-13-7-5-6-8-14(13)11-15/h5-11H,3-4,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2591 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.00331	SlogP: 1.9865	Reactive groups: 0

Topological Properties
Globularity: 0.130285	Sterimol/B1: 2.15968	Sterimol/B2: 2.87613	Sterimol/B3: 4.84411
Sterimol/B4: 10.0217	Sterimol/L: 13.7988

Surface and Volume Properties
Accessible surface: 548.789	Positive charged surface: 333.774	Negative charged surface: 206.503	Volume: 304.625
Hydrophobic surface: 418.472	Hydrophilic surface: 130.317

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.