MMsINC Database Search


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MMsINC code: MMs01527471

Type: Neutral
Formula: C₁₄H₁₇NO₃S₂

SMILES:

s1cccc1S(=O)(=O)N(C(C(O)c1ccccc1)C)C

InChI:

InChI=1/C14H17NO3S2/c1-11(14(16)12-7-4-3-5-8-12)15(2)20(17,18)13-9-6-10-19-13/h3-11,14,16H,1-2H3/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6393 kcal/mol

Physical Properties
Molecular Weight: 311.426 g/mol	logS: -3.15602	SlogP: 2.5862	Reactive groups: 0

Topological Properties
Globularity: 0.110259	Sterimol/B1: 2.73917	Sterimol/B2: 3.65329	Sterimol/B3: 4.30281
Sterimol/B4: 7.51443	Sterimol/L: 13.6177

Surface and Volume Properties
Accessible surface: 498.366	Positive charged surface: 247.315	Negative charged surface: 251.051	Volume: 280.125
Hydrophobic surface: 398.287	Hydrophilic surface: 100.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.