MMsINC Database Search


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MMsINC code: MMs02341276

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

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

InChI:

InChI=1/C16H17NO4S/c1-12-8-10-14(11-9-12)22(20,21)17(2)15(16(18)19)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5571 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.5361	SlogP: 2.53692	Reactive groups: 0

Topological Properties
Globularity: 0.168717	Sterimol/B1: 3.67666	Sterimol/B2: 3.72388	Sterimol/B3: 4.78389
Sterimol/B4: 6.33432	Sterimol/L: 13.7908

Surface and Volume Properties
Accessible surface: 523.091	Positive charged surface: 284.872	Negative charged surface: 238.219	Volume: 291.75
Hydrophobic surface: 390.204	Hydrophilic surface: 132.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02341277
NCID-ZINC01715411