MMsINC Database Search


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MMsINC code: MMs01235669

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc2c(nc1N1CCCCC1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H22N4O2S/c1-15-9-11-16(12-10-15)27(25,26)23-19-20(24-13-5-2-6-14-24)22-18-8-4-3-7-17(18)21-19/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.226 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -4.12392	SlogP: 3.72932	Reactive groups: 0

Topological Properties
Globularity: 0.16161	Sterimol/B1: 2.21296	Sterimol/B2: 3.48933	Sterimol/B3: 6.80476
Sterimol/B4: 8.84638	Sterimol/L: 15.1953

Surface and Volume Properties
Accessible surface: 628.249	Positive charged surface: 391.008	Negative charged surface: 237.241	Volume: 353.625
Hydrophobic surface: 523.909	Hydrophilic surface: 104.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.