MMsINC Database Search


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MMsINC code: MMs02857622

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

s1cc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCO

InChI:

InChI=1/C16H16N2O3S/c19-8-7-17-16(21)14(10-12-6-9-22-11-12)18-15(20)13-4-2-1-3-5-13/h1-6,9-11,19H,7-8H2,(H,17,21)(H,18,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.325 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.49406	SlogP: 1.6275	Reactive groups: 0

Topological Properties
Globularity: 0.0613468	Sterimol/B1: 3.42065	Sterimol/B2: 3.76841	Sterimol/B3: 5.15474
Sterimol/B4: 5.54878	Sterimol/L: 15.6336

Surface and Volume Properties
Accessible surface: 555.459	Positive charged surface: 299.458	Negative charged surface: 256	Volume: 291.125
Hydrophobic surface: 441.899	Hydrophilic surface: 113.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.