MMsINC Database Search


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MMsINC code: MMs02406145

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S(C(c1ccccc1)c1ccccc1)CC(N)C(O)=O

InChI:

InChI=1/C16H17NO2S/c17-14(16(18)19)11-20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,11,17H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0171 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.80542	SlogP: 3.0166	Reactive groups: 0

Topological Properties
Globularity: 0.208285	Sterimol/B1: 2.5357	Sterimol/B2: 3.61325	Sterimol/B3: 4.12354
Sterimol/B4: 7.79584	Sterimol/L: 14.2241

Surface and Volume Properties
Accessible surface: 531.332	Positive charged surface: 306.99	Negative charged surface: 224.342	Volume: 277.625
Hydrophobic surface: 366.739	Hydrophilic surface: 164.593

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