MMsINC Database Search


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MMsINC code: MMs02105361

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

s1ccc(NC(=O)c2ccccc2)c1C(=O)N1CCOCC1

InChI:

InChI=1/C16H16N2O3S/c19-15(12-4-2-1-3-5-12)17-13-6-11-22-14(13)16(20)18-7-9-21-10-8-18/h1-6,11H,7-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.899 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.49316	SlogP: 2.4728	Reactive groups: 0

Topological Properties
Globularity: 0.0450687	Sterimol/B1: 2.93935	Sterimol/B2: 3.33162	Sterimol/B3: 3.5243
Sterimol/B4: 8.07876	Sterimol/L: 15.2448

Surface and Volume Properties
Accessible surface: 530.845	Positive charged surface: 325.879	Negative charged surface: 204.966	Volume: 285.625
Hydrophobic surface: 463.295	Hydrophilic surface: 67.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.