MMsINC Database Search


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MMsINC code: MMs03938256

Type: Neutral
Formula: C₂₁H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cn1c2c(nc1)cccc2)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H26N4O2S/c1-16-12-17(2)21(18(3)13-16)28(26,27)25-10-8-23(9-11-25)15-24-14-22-19-6-4-5-7-20(19)24/h4-7,12-14H,8-11,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.863 kcal/mol

Physical Properties
Molecular Weight: 398.531 g/mol	logS: -3.95358	SlogP: 3.19196	Reactive groups: 0

Topological Properties
Globularity: 0.15017	Sterimol/B1: 2.60123	Sterimol/B2: 3.73793	Sterimol/B3: 5.4284
Sterimol/B4: 7.27082	Sterimol/L: 16.6794

Surface and Volume Properties
Accessible surface: 641.449	Positive charged surface: 414.478	Negative charged surface: 226.972	Volume: 378.125
Hydrophobic surface: 564.264	Hydrophilic surface: 77.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.