MMsINC Database Search


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MMsINC code: MMs00517956

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3529 kcal/mol

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

Topological Properties
Globularity: 0.152862	Sterimol/B1: 2.26679	Sterimol/B2: 3.77573	Sterimol/B3: 5.92476
Sterimol/B4: 6.1627	Sterimol/L: 13.2211

Surface and Volume Properties
Accessible surface: 529.87	Positive charged surface: 299.382	Negative charged surface: 230.488	Volume: 281.875
Hydrophobic surface: 438.474	Hydrophilic surface: 91.396

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

MMs00517957
CHEMBLOCK-ZINC01238610