MMsINC Database Search


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MMsINC code: MMs02868950

Type: Neutral
Formula: C₁₆H₂₂N₂OS

SMILES:

S1CCN=C1NC(=O)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C16H22N2OS/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(19)18-16-17-8-9-20-16/h4-7,11-12H,8-10H2,1-3H3,(H,17,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5264 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -5.49259	SlogP: 3.20757	Reactive groups: 0

Topological Properties
Globularity: 0.0632401	Sterimol/B1: 1.969	Sterimol/B2: 4.1578	Sterimol/B3: 4.7657
Sterimol/B4: 5.42021	Sterimol/L: 17.5938

Surface and Volume Properties
Accessible surface: 557.106	Positive charged surface: 384.72	Negative charged surface: 172.385	Volume: 294.75
Hydrophobic surface: 400.689	Hydrophilic surface: 156.417

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.