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MMsINC code: MMs02139071

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

s1cccc1\C=C\C(=O)Nc1cc(C(O)=O)c(N2CCCC2)cc1

InChI:

InChI=1/C18H18N2O3S/c21-17(8-6-14-4-3-11-24-14)19-13-5-7-16(15(12-13)18(22)23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,19,21)(H,22,23)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.096 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.11655	SlogP: 3.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0295043	Sterimol/B1: 3.08723	Sterimol/B2: 3.68248	Sterimol/B3: 4.29345
Sterimol/B4: 5.48804	Sterimol/L: 19.0044

Surface and Volume Properties
Accessible surface: 598.874	Positive charged surface: 353.267	Negative charged surface: 245.607	Volume: 318.625
Hydrophobic surface: 450.577	Hydrophilic surface: 148.297

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02139072
MAYBRIDGE-ZINC00139268