MMsINC Database Search


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MMsINC code: MMs00266215

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S1CCNC(=O)C1CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H16N2O3S/c1-9(17)10-2-4-11(5-3-10)16-13(18)8-12-14(19)15-6-7-20-12/h2-5,12H,6-8H2,1H3,(H,15,19)(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4385 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -3.09445	SlogP: 1.4494	Reactive groups: 0

Topological Properties
Globularity: 0.0442074	Sterimol/B1: 2.68207	Sterimol/B2: 3.48844	Sterimol/B3: 3.73764
Sterimol/B4: 4.06417	Sterimol/L: 17.3257

Surface and Volume Properties
Accessible surface: 522.469	Positive charged surface: 335.347	Negative charged surface: 187.122	Volume: 266
Hydrophobic surface: 349.647	Hydrophilic surface: 172.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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.