MMsINC Database Search


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MMsINC code: MMs00115106

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S=C1NC(C)=C(C(OC)=O)C(N1C(=O)CC)c1ccccc1

InChI:

InChI=1/C16H18N2O3S/c1-4-12(19)18-14(11-8-6-5-7-9-11)13(15(20)21-3)10(2)17-16(18)22/h5-9,14H,4H2,1-3H3,(H,17,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5468 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.24297	SlogP: 2.3969	Reactive groups: 0

Topological Properties
Globularity: 0.264039	Sterimol/B1: 2.20496	Sterimol/B2: 5.95864	Sterimol/B3: 5.96911
Sterimol/B4: 6.22352	Sterimol/L: 11.6938

Surface and Volume Properties
Accessible surface: 522.307	Positive charged surface: 324.605	Negative charged surface: 197.702	Volume: 293.875
Hydrophobic surface: 378.643	Hydrophilic surface: 143.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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.