MMsINC Database Search


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MMsINC code: MMs00482669

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(=O)[O-])C

InChI:

InChI=1/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6541 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -3.05777	SlogP: 1.0508	Reactive groups: 0

Topological Properties
Globularity: 0.047385	Sterimol/B1: 2.23063	Sterimol/B2: 2.93874	Sterimol/B3: 3.8344
Sterimol/B4: 8.74123	Sterimol/L: 15.0501

Surface and Volume Properties
Accessible surface: 541.586	Positive charged surface: 292.644	Negative charged surface: 248.942	Volume: 262
Hydrophobic surface: 367.045	Hydrophilic surface: 174.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00482668
BACHEM-ZINC02022619