MMsINC Database Search


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MMsINC code: MMs02658614

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1C(NC(=O)C)C(O)(N=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16N2O2S/c1-12(20)18-16-17(21,14-10-6-3-7-11-14)19-15(22-16)13-8-4-2-5-9-13/h2-11,16,21H,1H3,(H,18,20)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2256 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.66322	SlogP: 2.799	Reactive groups: 0

Topological Properties
Globularity: 0.149905	Sterimol/B1: 2.52251	Sterimol/B2: 3.46147	Sterimol/B3: 5.33128
Sterimol/B4: 7.44953	Sterimol/L: 14.1881

Surface and Volume Properties
Accessible surface: 536.149	Positive charged surface: 299.573	Negative charged surface: 236.576	Volume: 293.25
Hydrophobic surface: 437.485	Hydrophilic surface: 98.664

Pharmacophoric Properties
Hydrogen bond donors: 2	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.