MMsINC Database Search


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MMsINC code: MMs01029412

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

s1c(C(=O)N2CCN(CC2)c2ccccc2)c(nc1-n1cccc1)C

InChI:

InChI=1/C19H20N4OS/c1-15-17(25-19(20-15)23-9-5-6-10-23)18(24)22-13-11-21(12-14-22)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.989 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -3.39438	SlogP: 3.20462	Reactive groups: 0

Topological Properties
Globularity: 0.0766552	Sterimol/B1: 2.38184	Sterimol/B2: 2.49641	Sterimol/B3: 5.5733
Sterimol/B4: 8.15482	Sterimol/L: 17.5882

Surface and Volume Properties
Accessible surface: 604.729	Positive charged surface: 363.075	Negative charged surface: 241.654	Volume: 334.75
Hydrophobic surface: 510.209	Hydrophilic surface: 94.52

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.