MMsINC Database Search


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MMsINC code: MMs02293674

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)NC(C(C)C)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C13H18N2O5S/c1-8(2)11(12(16)17)14-13(18)15-21(19,20)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.57662 kcal/mol

Physical Properties
Molecular Weight: 314.362 g/mol	logS: -2.85179	SlogP: 1.09212	Reactive groups: 0

Topological Properties
Globularity: 0.0699232	Sterimol/B1: 3.01576	Sterimol/B2: 3.14193	Sterimol/B3: 3.77077
Sterimol/B4: 7.44084	Sterimol/L: 15.1756

Surface and Volume Properties
Accessible surface: 535.181	Positive charged surface: 310.052	Negative charged surface: 225.129	Volume: 275
Hydrophobic surface: 313.285	Hydrophilic surface: 221.896

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02293675
NCID-ZINC01655047