MMsINC Database Search


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MMsINC code: MMs01663617

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S(C)c1ccccc1NC(=O)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C18H20N2OS/c1-22-17-9-5-4-8-16(17)19-18(21)13-20-11-10-14-6-2-3-7-15(14)12-20/h2-9H,10-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.4 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -4.45803	SlogP: 3.67167	Reactive groups: 0

Topological Properties
Globularity: 0.0740825	Sterimol/B1: 2.107	Sterimol/B2: 3.09184	Sterimol/B3: 5.11143
Sterimol/B4: 5.71283	Sterimol/L: 16.8877

Surface and Volume Properties
Accessible surface: 570.61	Positive charged surface: 353.036	Negative charged surface: 217.575	Volume: 310.125
Hydrophobic surface: 501.806	Hydrophilic surface: 68.804

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

MMs01663618
ENAMINE-ZINC06467656