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MMsINC code: MMs01083479

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

S\1c2c(N(CCCS(O)(=O)=O)/C/1=C\C=N\c1ccccc1)cccc2

InChI:

InChI=1/C18H18N2O3S2/c21-25(22,23)14-6-13-20-16-9-4-5-10-17(16)24-18(20)11-12-19-15-7-2-1-3-8-15/h1-5,7-12H,6,13-14H2,(H,21,22,23)/b18-11+,19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.921 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -4.68765	SlogP: 3.5548	Reactive groups: 0

Topological Properties
Globularity: 0.0675661	Sterimol/B1: 2.9823	Sterimol/B2: 4.33959	Sterimol/B3: 4.98484
Sterimol/B4: 5.56998	Sterimol/L: 16.2443

Surface and Volume Properties
Accessible surface: 571.2	Positive charged surface: 289.205	Negative charged surface: 281.995	Volume: 331.25
Hydrophobic surface: 394.834	Hydrophilic surface: 176.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01083480
CHEMSTAR-ZINC03110493