MMsINC Database Search


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MMsINC code: MMs02089237

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCCC1C(=O)NCc1ccccc1

InChI:

InChI=1/C16H18N2O3S2/c19-16(17-12-13-6-2-1-3-7-13)14-8-4-10-18(14)23(20,21)15-9-5-11-22-15/h1-3,5-7,9,11,14H,4,8,10,12H2,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9534 kcal/mol

Physical Properties
Molecular Weight: 350.463 g/mol	logS: -3.7563	SlogP: 2.484	Reactive groups: 0

Topological Properties
Globularity: 0.0786672	Sterimol/B1: 2.66142	Sterimol/B2: 4.23059	Sterimol/B3: 5.00995
Sterimol/B4: 5.9428	Sterimol/L: 17.0921

Surface and Volume Properties
Accessible surface: 582.457	Positive charged surface: 316.911	Negative charged surface: 265.547	Volume: 313.25
Hydrophobic surface: 500.904	Hydrophilic surface: 81.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.