MMsINC Database Search


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MMsINC code: MMs02658612

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)=84.9556 kcal/mol

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

Topological Properties
Globularity: 0.10097	Sterimol/B1: 2.37874	Sterimol/B2: 3.35132	Sterimol/B3: 3.74059
Sterimol/B4: 10.6372	Sterimol/L: 14.1942

Surface and Volume Properties
Accessible surface: 552.098	Positive charged surface: 308.434	Negative charged surface: 243.664	Volume: 294.625
Hydrophobic surface: 448.732	Hydrophilic surface: 103.366

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.