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MMsINC code: MMs01701009

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(O)=O

InChI:

InChI=1/C14H18N2O4S/c17-13(9-21-10-14(18)19)15-11-1-3-12(4-2-11)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)=145.747 kcal/mol

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

Topological Properties
Globularity: 0.0222454	Sterimol/B1: 2.90728	Sterimol/B2: 3.12916	Sterimol/B3: 3.46113
Sterimol/B4: 4.85186	Sterimol/L: 19.2791

Surface and Volume Properties
Accessible surface: 556.031	Positive charged surface: 387.682	Negative charged surface: 168.349	Volume: 281.5
Hydrophobic surface: 357.171	Hydrophilic surface: 198.86

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

MMs01701010
ENAMINE-ZINC06831188