MMsINC Database Search


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MMsINC code: MMs00418208

Type: Neutral
Formula: C₁₃H₂₂N₂OS

SMILES:

s1cccc1CNCC(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C13H22N2OS/c1-10(2)15(11(3)4)13(16)9-14-8-12-6-5-7-17-12/h5-7,10-11,14H,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.536 kcal/mol

Physical Properties
Molecular Weight: 254.398 g/mol	logS: -2.30747	SlogP: 2.7495	Reactive groups: 0

Topological Properties
Globularity: 0.116592	Sterimol/B1: 2.42548	Sterimol/B2: 3.10635	Sterimol/B3: 4.41559
Sterimol/B4: 6.08296	Sterimol/L: 15.0586

Surface and Volume Properties
Accessible surface: 502.259	Positive charged surface: 295.102	Negative charged surface: 207.157	Volume: 261.5
Hydrophobic surface: 381.424	Hydrophilic surface: 120.835

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.