MMsINC Database Search


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MMsINC code: MMs00517954

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCC1NCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H18N2O2S/c19-21(20,14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-17-16/h1-9,16-18H,10-12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3049 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.94157	SlogP: 1.94737	Reactive groups: 0

Topological Properties
Globularity: 0.0660046	Sterimol/B1: 2.88091	Sterimol/B2: 3.91987	Sterimol/B3: 4.43553
Sterimol/B4: 6.28019	Sterimol/L: 14.2027

Surface and Volume Properties
Accessible surface: 525.571	Positive charged surface: 301.786	Negative charged surface: 223.785	Volume: 283
Hydrophobic surface: 433.013	Hydrophilic surface: 92.558

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00517955
CHEMBLOCK-ZINC01238609