MMsINC Database Search


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MMsINC code: MMs02908384

Type: Neutral
Formula: C₂₂H₂₄N₄OS

SMILES:

S(CC(=O)N1CCCCC1C)c1nnc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H24N4OS/c1-17-10-8-9-15-25(17)20(27)16-28-22-24-23-21(18-11-4-2-5-12-18)26(22)19-13-6-3-7-14-19/h2-7,11-14,17H,8-10,15-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.523 kcal/mol

Physical Properties
Molecular Weight: 392.527 g/mol	logS: -7.15799	SlogP: 4.4274	Reactive groups: 0

Topological Properties
Globularity: 0.0322437	Sterimol/B1: 3.45464	Sterimol/B2: 3.63937	Sterimol/B3: 3.89901
Sterimol/B4: 7.76469	Sterimol/L: 18.4591

Surface and Volume Properties
Accessible surface: 666.672	Positive charged surface: 416.239	Negative charged surface: 250.433	Volume: 380.375
Hydrophobic surface: 566.007	Hydrophilic surface: 100.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.