MMsINC Database Search


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MMsINC code: MMs03039613

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(N)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C16H17NO4S/c1-2-21-16(18)15(17)12-8-10-14(11-9-12)22(19,20)13-6-4-3-5-7-13/h3-11,15H,2,17H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.264 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.74973	SlogP: 2.1778	Reactive groups: 0

Topological Properties
Globularity: 0.143447	Sterimol/B1: 2.36884	Sterimol/B2: 3.63725	Sterimol/B3: 4.52153
Sterimol/B4: 8.01534	Sterimol/L: 13.0427

Surface and Volume Properties
Accessible surface: 563.254	Positive charged surface: 312.784	Negative charged surface: 250.47	Volume: 292
Hydrophobic surface: 400.343	Hydrophilic surface: 162.911

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