MMsINC Database Search


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MMsINC code: MMs01853061

Type: Neutral
Formula: C₂₁H₂₂N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCCC)c1N)cccc3)c1ccc(OC)cc1

InChI:

InChI=1/C21H22N4O3S/c1-3-4-13-25-20(22)19(29(26,27)15-11-9-14(28-2)10-12-15)18-21(25)24-17-8-6-5-7-16(17)23-18/h5-12H,3-4,13,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.442 kcal/mol

Physical Properties
Molecular Weight: 410.498 g/mol	logS: -5.63768	SlogP: 4.0746	Reactive groups: 0

Topological Properties
Globularity: 0.0923992	Sterimol/B1: 2.12346	Sterimol/B2: 3.91082	Sterimol/B3: 4.63238
Sterimol/B4: 11.2432	Sterimol/L: 17.232

Surface and Volume Properties
Accessible surface: 671.507	Positive charged surface: 424.877	Negative charged surface: 246.63	Volume: 375.75
Hydrophobic surface: 525.203	Hydrophilic surface: 146.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.