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MMsINC code: MMs02336140

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(C(C(N)C(O)=O)c1cc(O)ccc1)Cc1ccccc1

InChI:

InChI=1/C16H17NO3S/c17-14(16(19)20)15(12-7-4-8-13(18)9-12)21-10-11-5-2-1-3-6-11/h1-9,14-15,18H,10,17H2,(H,19,20)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3996 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.44347	SlogP: 3.1405	Reactive groups: 0

Topological Properties
Globularity: 0.189791	Sterimol/B1: 3.44109	Sterimol/B2: 4.22749	Sterimol/B3: 4.80484
Sterimol/B4: 6.78349	Sterimol/L: 12.8767

Surface and Volume Properties
Accessible surface: 542.603	Positive charged surface: 325.672	Negative charged surface: 216.931	Volume: 286.625
Hydrophobic surface: 347.698	Hydrophilic surface: 194.905

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02336141
NCID-ZINC01708268