MMsINC Database Search


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MMsINC code: MMs01650031

Type: Neutral
Formula: C₂₂H₂₈N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1[nH]c2c(n1)cccc2)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C22H28N4O2S/c1-15-13-16(2)18(4)22(17(15)3)29(27,28)26-11-9-25(10-12-26)14-21-23-19-7-5-6-8-20(19)24-21/h5-8,13H,9-12,14H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.765 kcal/mol

Physical Properties
Molecular Weight: 412.558 g/mol	logS: -4.63337	SlogP: 3.56948	Reactive groups: 0

Topological Properties
Globularity: 0.103145	Sterimol/B1: 2.4448	Sterimol/B2: 4.35054	Sterimol/B3: 6.03793
Sterimol/B4: 6.82466	Sterimol/L: 18.4427

Surface and Volume Properties
Accessible surface: 655.579	Positive charged surface: 412.926	Negative charged surface: 242.653	Volume: 393.375
Hydrophobic surface: 559.293	Hydrophilic surface: 96.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01650032
ENAMINE-ZINC06025792