MMsINC Database Search


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MMsINC code: MMs00835551

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C16H20N2O2S/c1-17(2)15-9-5-8-14-13(15)7-6-10-16(14)21(19,20)18-11-3-4-12-18/h5-10H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.406 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.65611	SlogP: 2.6903	Reactive groups: 0

Topological Properties
Globularity: 0.142487	Sterimol/B1: 3.89723	Sterimol/B2: 3.95037	Sterimol/B3: 4.41309
Sterimol/B4: 5.75409	Sterimol/L: 13.7737

Surface and Volume Properties
Accessible surface: 516.594	Positive charged surface: 361.349	Negative charged surface: 149.071	Volume: 287.625
Hydrophobic surface: 459.704	Hydrophilic surface: 56.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.