MMsINC Database Search


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MMsINC code: MMs01368303

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

s1ccc(C)c1C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C16H17NO3S/c1-11-8-9-21-15(11)16(19)20-10-14(18)17-12(2)13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1493 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -4.00143	SlogP: 3.18622	Reactive groups: 0

Topological Properties
Globularity: 0.0398612	Sterimol/B1: 2.43416	Sterimol/B2: 3.6181	Sterimol/B3: 3.76689
Sterimol/B4: 5.97345	Sterimol/L: 17.8899

Surface and Volume Properties
Accessible surface: 568.59	Positive charged surface: 311.66	Negative charged surface: 256.93	Volume: 287.125
Hydrophobic surface: 478.332	Hydrophilic surface: 90.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.