MMsINC Database Search


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MMsINC code: MMs01379247

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(CCC(NC(=O)c1ccccc1OC)C(=O)[O-])C

InChI:

InChI=1/C13H17NO4S/c1-18-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-19-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9766 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -3.03133	SlogP: 0.2966	Reactive groups: 0

Topological Properties
Globularity: 0.223448	Sterimol/B1: 2.51974	Sterimol/B2: 4.86207	Sterimol/B3: 5.7905
Sterimol/B4: 7.30732	Sterimol/L: 13.0957

Surface and Volume Properties
Accessible surface: 522.374	Positive charged surface: 303.905	Negative charged surface: 218.468	Volume: 263
Hydrophobic surface: 363.029	Hydrophilic surface: 159.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01379246
ENAMINE-ZINC03335014