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MMsINC code: MMs03241380

Type: Neutral
Formula: C₁₄H₁₅NO₃S

SMILES:

S(O)(=O)(=O)C(Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C14H15NO3S/c1-11-7-9-13(10-8-11)15-14(19(16,17)18)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,16,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4692 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.32444	SlogP: 2.52332	Reactive groups: 0

Topological Properties
Globularity: 0.142986	Sterimol/B1: 3.38425	Sterimol/B2: 3.41709	Sterimol/B3: 4.4914
Sterimol/B4: 5.26871	Sterimol/L: 14.5027

Surface and Volume Properties
Accessible surface: 491.956	Positive charged surface: 256.436	Negative charged surface: 235.52	Volume: 252.75
Hydrophobic surface: 383.706	Hydrophilic surface: 108.25

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03241381
PUBCHEM-ZINC05330812