MMsINC Database Search


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MMsINC code: MMs00214086

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C20H20N4OS/c1-14-7-9-16(10-8-14)19-21-22-20(23(19)2)26-13-18(25)24-12-11-15-5-3-4-6-17(15)24/h3-10H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.296 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -6.73442	SlogP: 3.83109	Reactive groups: 0

Topological Properties
Globularity: 0.00829771	Sterimol/B1: 2.42959	Sterimol/B2: 2.53599	Sterimol/B3: 4.58179
Sterimol/B4: 5.59378	Sterimol/L: 19.2831

Surface and Volume Properties
Accessible surface: 631.746	Positive charged surface: 384.244	Negative charged surface: 247.502	Volume: 347.75
Hydrophobic surface: 526.11	Hydrophilic surface: 105.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.