MMsINC Database Search


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MMsINC code: MMs02128206

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

s1cccc1CN(Cc1cccnc1)C(=O)C(C)(C)C

InChI:

InChI=1/C16H20N2OS/c1-16(2,3)15(19)18(12-14-7-5-9-20-14)11-13-6-4-8-17-10-13/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.685 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.35412	SlogP: 4.2508	Reactive groups: 0

Topological Properties
Globularity: 0.164767	Sterimol/B1: 2.10627	Sterimol/B2: 3.14394	Sterimol/B3: 4.19911
Sterimol/B4: 9.62869	Sterimol/L: 13.2654

Surface and Volume Properties
Accessible surface: 498.794	Positive charged surface: 315.826	Negative charged surface: 182.967	Volume: 285.625
Hydrophobic surface: 414.042	Hydrophilic surface: 84.752

Pharmacophoric Properties
Hydrogen bond donors: 0	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.