MMsINC Database Search


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MMsINC code: MMs00924932

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)NCCc1ccccc1)C

InChI:

InChI=1/C15H18N2O3S2/c1-17(22(19,20)15-8-5-11-21-15)12-14(18)16-10-9-13-6-3-2-4-7-13/h2-8,11H,9-10,12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9576 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.26539	SlogP: 1.72747	Reactive groups: 0

Topological Properties
Globularity: 0.0449636	Sterimol/B1: 1.969	Sterimol/B2: 3.58838	Sterimol/B3: 4.0999
Sterimol/B4: 6.69065	Sterimol/L: 19.2638

Surface and Volume Properties
Accessible surface: 588.373	Positive charged surface: 328.565	Negative charged surface: 259.807	Volume: 307.75
Hydrophobic surface: 490.987	Hydrophilic surface: 97.386

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.