MMsINC Database Search


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MMsINC code: MMs00501253

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)CCNc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C16H18N2O2S/c1-18(2)16(20)12-5-7-13(8-6-12)17-10-9-14(19)15-4-3-11-21-15/h3-8,11,17H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1811 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.00932	SlogP: 3.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0135839	Sterimol/B1: 2.65162	Sterimol/B2: 3.10148	Sterimol/B3: 3.46895
Sterimol/B4: 4.27021	Sterimol/L: 19.4347

Surface and Volume Properties
Accessible surface: 561.556	Positive charged surface: 349.231	Negative charged surface: 212.325	Volume: 289.25
Hydrophobic surface: 475.25	Hydrophilic surface: 86.306

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.