MMsINC Database Search


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MMsINC code: MMs00735300

Type: Neutral
Formula: C₁₅H₂₀N₂OS

SMILES:

S(CCC(C)C)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C15H20N2OS/c1-4-17-14(18)12-7-5-6-8-13(12)16-15(17)19-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7942 kcal/mol

Physical Properties
Molecular Weight: 276.404 g/mol	logS: -5.01993	SlogP: 3.9291	Reactive groups: 0

Topological Properties
Globularity: 0.0496919	Sterimol/B1: 2.44613	Sterimol/B2: 2.56919	Sterimol/B3: 3.83678
Sterimol/B4: 9.46281	Sterimol/L: 14.6848

Surface and Volume Properties
Accessible surface: 527.697	Positive charged surface: 343.112	Negative charged surface: 184.585	Volume: 278.5
Hydrophobic surface: 405.257	Hydrophilic surface: 122.44

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.