MMsINC Database Search


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MMsINC code: MMs02313553

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(O)(=O)(=O)CC(NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17NO3S/c17-20(18,19)12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,17,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7592 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -2.91383	SlogP: 2.2015	Reactive groups: 0

Topological Properties
Globularity: 0.122388	Sterimol/B1: 3.17652	Sterimol/B2: 3.69462	Sterimol/B3: 3.75704
Sterimol/B4: 7.76298	Sterimol/L: 13.5768

Surface and Volume Properties
Accessible surface: 516.389	Positive charged surface: 276.205	Negative charged surface: 240.184	Volume: 269.75
Hydrophobic surface: 395.564	Hydrophilic surface: 120.825

Pharmacophoric Properties
Hydrogen bond donors: 4	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.