MMsINC Database Search


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MMsINC code: MMs01629738

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S₂

SMILES:

s1cc(cc1)CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1

InChI:

InChI=1/C16H20N2O3S2/c1-3-18(4-2)23(20,21)15-7-5-6-14(11-15)17-16(19)10-13-8-9-22-12-13/h5-9,11-12H,3-4,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.154 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.63807	SlogP: 2.95977	Reactive groups: 0

Topological Properties
Globularity: 0.0761128	Sterimol/B1: 2.53814	Sterimol/B2: 3.91472	Sterimol/B3: 4.60261
Sterimol/B4: 7.21037	Sterimol/L: 17.4252

Surface and Volume Properties
Accessible surface: 591.476	Positive charged surface: 324.319	Negative charged surface: 267.157	Volume: 320.875
Hydrophobic surface: 460.005	Hydrophilic surface: 131.471

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.