MMsINC Database Search


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MMsINC code: MMs00139203

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S(C(C(=O)NCc1cccnc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2OS/c1-12-5-7-15(8-6-12)20-13(2)16(19)18-11-14-4-3-9-17-10-14/h3-10,13H,11H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4895 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.88974	SlogP: 3.45342	Reactive groups: 0

Topological Properties
Globularity: 0.0556317	Sterimol/B1: 2.72647	Sterimol/B2: 3.02597	Sterimol/B3: 4.5978
Sterimol/B4: 5.38379	Sterimol/L: 17.5585

Surface and Volume Properties
Accessible surface: 552.679	Positive charged surface: 351.838	Negative charged surface: 200.841	Volume: 286.875
Hydrophobic surface: 444.887	Hydrophilic surface: 107.792

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