MMsINC Database Search


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MMsINC code: MMs00587090

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)N1CCCCC1C)cccc2

InChI:

InChI=1/C19H20N2OS/c1-14-8-6-7-13-20(14)19(22)21-15-9-2-4-11-17(15)23-18-12-5-3-10-16(18)21/h2-5,9-12,14H,6-8,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.177 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -4.72548	SlogP: 5.2837	Reactive groups: 0

Topological Properties
Globularity: 0.187531	Sterimol/B1: 2.13526	Sterimol/B2: 4.88348	Sterimol/B3: 6.72683
Sterimol/B4: 7.07361	Sterimol/L: 13.2445

Surface and Volume Properties
Accessible surface: 521.374	Positive charged surface: 313.311	Negative charged surface: 208.063	Volume: 312.25
Hydrophobic surface: 452.091	Hydrophilic surface: 69.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.