MMsINC Database Search


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MMsINC code: MMs01706672

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C16H16N2O2S/c1-18(2)16(20)12-5-7-13(8-6-12)17-15(19)10-9-14-4-3-11-21-14/h3-11H,1-2H3,(H,17,19)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7152 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.7075	SlogP: 3.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0236314	Sterimol/B1: 3.06176	Sterimol/B2: 3.19708	Sterimol/B3: 3.41224
Sterimol/B4: 4.92888	Sterimol/L: 18.905

Surface and Volume Properties
Accessible surface: 554.711	Positive charged surface: 323.438	Negative charged surface: 231.273	Volume: 283.5
Hydrophobic surface: 473.759	Hydrophilic surface: 80.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.