MMsINC Database Search


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MMsINC code: MMs02142435

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S(CC(=O)Nc1ccccc1N1CCOCC1)CC(O)=O

InChI:

InChI=1/C14H18N2O4S/c17-13(9-21-10-14(18)19)15-11-3-1-2-4-12(11)16-5-7-20-8-6-16/h1-4H,5-10H2,(H,15,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.299 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.79358	SlogP: 1.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0600047	Sterimol/B1: 2.54448	Sterimol/B2: 3.51331	Sterimol/B3: 3.72446
Sterimol/B4: 8.1295	Sterimol/L: 15.852

Surface and Volume Properties
Accessible surface: 551.205	Positive charged surface: 381.431	Negative charged surface: 169.774	Volume: 281.375
Hydrophobic surface: 366.532	Hydrophilic surface: 184.673

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

MMs02142436
MAYBRIDGE-ZINC00153612