MMsINC Database Search


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MMsINC code: MMs00177640

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)N1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H20N2O4S/c1-12-4-6-13(7-5-12)23(21,22)18-14(8-9-15(18)19)16(20)17-10-2-3-11-17/h4-7,14H,2-3,8-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6325 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.02948	SlogP: 1.29712	Reactive groups: 0

Topological Properties
Globularity: 0.121049	Sterimol/B1: 2.63779	Sterimol/B2: 2.77838	Sterimol/B3: 5.13684
Sterimol/B4: 7.88746	Sterimol/L: 14.7496

Surface and Volume Properties
Accessible surface: 547.509	Positive charged surface: 341.443	Negative charged surface: 206.066	Volume: 303.625
Hydrophobic surface: 453.981	Hydrophilic surface: 93.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.