MMsINC Database Search


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MMsINC code: MMs00597193

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

s1c(cc(C(O)=O)c1NC(=O)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C16H17NO3S/c1-16(2,3)15(20)17-13-11(14(18)19)9-12(21-13)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6722 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -4.52923	SlogP: 4.0979	Reactive groups: 0

Topological Properties
Globularity: 0.0342266	Sterimol/B1: 2.60903	Sterimol/B2: 3.62352	Sterimol/B3: 3.62479
Sterimol/B4: 8.46205	Sterimol/L: 15.5629

Surface and Volume Properties
Accessible surface: 535.943	Positive charged surface: 294.72	Negative charged surface: 241.222	Volume: 284.125
Hydrophobic surface: 376.597	Hydrophilic surface: 159.346

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

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

MMs00597194
CHEMBRIDGE-ZINC00235341