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MMsINC code: MMs02229762

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S(C(NC(=O)c1ccccc1)C(O)=O)CCNC(=O)C

InChI:

InChI=1/C13H16N2O4S/c1-9(16)14-7-8-20-12(13(18)19)15-11(17)10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7175 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.57939	SlogP: 0.6964	Reactive groups: 0

Topological Properties
Globularity: 0.0469341	Sterimol/B1: 3.02942	Sterimol/B2: 3.64985	Sterimol/B3: 3.7072
Sterimol/B4: 6.386	Sterimol/L: 18.3919

Surface and Volume Properties
Accessible surface: 555.657	Positive charged surface: 313.552	Negative charged surface: 242.106	Volume: 268.875
Hydrophobic surface: 346.555	Hydrophilic surface: 209.102

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

MMs02229763
NCID-ZINC01569069