MMsINC Database Search


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MMsINC code: MMs00134119

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1c2nc3c(cc(cc3)C)cc2c(N)c1C(=O)N1CCCCC1

InChI:

InChI=1/C18H19N3OS/c1-11-5-6-14-12(9-11)10-13-15(19)16(23-17(13)20-14)18(22)21-7-3-2-4-8-21/h5-6,9-10H,2-4,7-8,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9221 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.38036	SlogP: 3.96622	Reactive groups: 0

Topological Properties
Globularity: 0.0435865	Sterimol/B1: 2.71905	Sterimol/B2: 4.17615	Sterimol/B3: 4.34712
Sterimol/B4: 4.68513	Sterimol/L: 17.4647

Surface and Volume Properties
Accessible surface: 553.362	Positive charged surface: 350.562	Negative charged surface: 192.234	Volume: 306
Hydrophobic surface: 450.107	Hydrophilic surface: 103.255

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.