MMsINC Database Search


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MMsINC code: MMs00082466

Type: Neutral
Formula: C₁₂H₁₅NO₄S

SMILES:

S1CC(NC1c1cc(OC)ccc1OC)C(O)=O

InChI:

InChI=1/C12H15NO4S/c1-16-7-3-4-10(17-2)8(5-7)11-13-9(6-18-11)12(14)15/h3-5,9,11,13H,6H2,1-2H3,(H,14,15)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8618 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.24343	SlogP: 1.5875	Reactive groups: 0

Topological Properties
Globularity: 0.0671153	Sterimol/B1: 2.57321	Sterimol/B2: 3.63832	Sterimol/B3: 3.8024
Sterimol/B4: 9.28713	Sterimol/L: 12.652

Surface and Volume Properties
Accessible surface: 484.646	Positive charged surface: 340.03	Negative charged surface: 144.616	Volume: 240.75
Hydrophobic surface: 319.232	Hydrophilic surface: 165.414

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00082467
ASINEX-ZINC00146772