MMsINC Database Search


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MMsINC code: MMs00099308

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1c2CCCCc2nc1NC(=O)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3143 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.13211	SlogP: 3.67284	Reactive groups: 0

Topological Properties
Globularity: 0.015091	Sterimol/B1: 2.06929	Sterimol/B2: 2.92617	Sterimol/B3: 2.98568
Sterimol/B4: 8.93072	Sterimol/L: 15.8431

Surface and Volume Properties
Accessible surface: 551.988	Positive charged surface: 380.844	Negative charged surface: 171.145	Volume: 286.75
Hydrophobic surface: 467.612	Hydrophilic surface: 84.376

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.