MMsINC Database Search


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MMsINC code: MMs00396357

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCCCCCC(O)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C15H18N2O4S/c18-14(19)9-2-1-3-11-17-22(20,21)13-8-4-6-12-7-5-10-16-15(12)13/h4-8,10,17H,1-3,9,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5354 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -2.29447	SlogP: 2.1581	Reactive groups: 0

Topological Properties
Globularity: 0.0575159	Sterimol/B1: 2.097	Sterimol/B2: 4.93148	Sterimol/B3: 5.26264
Sterimol/B4: 5.89314	Sterimol/L: 16.7608

Surface and Volume Properties
Accessible surface: 549.733	Positive charged surface: 329.501	Negative charged surface: 214.696	Volume: 287.75
Hydrophobic surface: 360.494	Hydrophilic surface: 189.239

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00396358
ASINEX-ZINC04892401