MMsINC Database Search


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MMsINC code: MMs01128952

Type: Neutral
Formula: C₂₁H₂₄N₄OS

SMILES:

S(CC(=O)N(CC)CC)c1nnc(n1-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H24N4OS/c1-4-24(5-2)19(26)15-27-21-23-22-20(17-11-9-10-16(3)14-17)25(21)18-12-7-6-8-13-18/h6-14H,4-5,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.875 kcal/mol

Physical Properties
Molecular Weight: 380.516 g/mol	logS: -7.20497	SlogP: 4.20322	Reactive groups: 0

Topological Properties
Globularity: 0.0409316	Sterimol/B1: 2.77489	Sterimol/B2: 3.12747	Sterimol/B3: 4.4515
Sterimol/B4: 9.21888	Sterimol/L: 18.3126

Surface and Volume Properties
Accessible surface: 675.483	Positive charged surface: 408.583	Negative charged surface: 266.9	Volume: 378.625
Hydrophobic surface: 539.935	Hydrophilic surface: 135.548

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.