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MMsINC code: MMs02304757

Type: Neutral
Formula: C₁₃H₁₅NO₅S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(O)=O)CC(O)=O

InChI:

InChI=1/C13H15NO5S/c15-11(16)8-20-7-6-10(13(18)19)14-12(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5176 kcal/mol

Physical Properties
Molecular Weight: 297.331 g/mol	logS: -2.71634	SlogP: 1.0775	Reactive groups: 0

Topological Properties
Globularity: 0.0742519	Sterimol/B1: 2.2813	Sterimol/B2: 3.16497	Sterimol/B3: 3.82201
Sterimol/B4: 9.027	Sterimol/L: 15.4951

Surface and Volume Properties
Accessible surface: 541.019	Positive charged surface: 301.767	Negative charged surface: 239.252	Volume: 264.875
Hydrophobic surface: 292.222	Hydrophilic surface: 248.797

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02304758
NCID-ZINC01668691