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MMsINC code: MMs03319149

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(CCNC(=O)C)C=1CC2N(C(=O)C2CC)C=1C(O)=O

InChI:

InChI=1/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.351 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.2402	SlogP: 0.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0845493	Sterimol/B1: 2.20985	Sterimol/B2: 3.00782	Sterimol/B3: 5.02307
Sterimol/B4: 8.03805	Sterimol/L: 15.6007

Surface and Volume Properties
Accessible surface: 535.568	Positive charged surface: 323.558	Negative charged surface: 186.822	Volume: 270.75
Hydrophobic surface: 302.164	Hydrophilic surface: 233.404

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03319150
PUBCHEM-ZINC05599152