MMsINC Database Search


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MMsINC code: MMs01819271

Type: Neutral
Formula: C₂₁H₂₂N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CC(C)C)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C21H22N4O2S/c1-13(2)12-25-20(22)19(28(26,27)15-10-8-14(3)9-11-15)18-21(25)24-17-7-5-4-6-16(17)23-18/h4-11,13H,12,22H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.47 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -5.74777	SlogP: 4.23032	Reactive groups: 0

Topological Properties
Globularity: 0.0975076	Sterimol/B1: 2.18184	Sterimol/B2: 5.55115	Sterimol/B3: 6.24414
Sterimol/B4: 7.92497	Sterimol/L: 15.6242

Surface and Volume Properties
Accessible surface: 641.154	Positive charged surface: 371.609	Negative charged surface: 269.544	Volume: 368.25
Hydrophobic surface: 492.136	Hydrophilic surface: 149.018

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.