MMsINC Database Search


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MMsINC code: MMs02526000

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C16H18N2O3S2/c19-15(7-9-17-23(20,21)16-6-3-11-22-16)18-10-8-13-4-1-2-5-14(13)12-18/h1-6,11,17H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.078 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -3.08814	SlogP: 2.26777	Reactive groups: 0

Topological Properties
Globularity: 0.0462906	Sterimol/B1: 3.81986	Sterimol/B2: 3.89283	Sterimol/B3: 4.1124
Sterimol/B4: 5.20055	Sterimol/L: 17.7645

Surface and Volume Properties
Accessible surface: 587.17	Positive charged surface: 315.427	Negative charged surface: 271.743	Volume: 309.375
Hydrophobic surface: 470.016	Hydrophilic surface: 117.154

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.