MMsINC Database Search


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MMsINC code: MMs02013353

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C16H24N2O3S/c1-12-9-13(2)11-18(10-12)16(19)14-5-7-15(8-6-14)22(20,21)17(3)4/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2754 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.49627	SlogP: 2.055	Reactive groups: 0

Topological Properties
Globularity: 0.0833357	Sterimol/B1: 2.07305	Sterimol/B2: 3.25335	Sterimol/B3: 4.71744
Sterimol/B4: 6.81164	Sterimol/L: 15.3217

Surface and Volume Properties
Accessible surface: 557.778	Positive charged surface: 387.682	Negative charged surface: 170.096	Volume: 312.125
Hydrophobic surface: 430.246	Hydrophilic surface: 127.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.