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MMsINC code: MMs01694958

Type: Neutral
Formula: C₂₂H₂₉N₅O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc2nc(n(c2cc1)CC)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C22H29N5O2S/c1-4-27-21-11-10-19(30(28,29)24(2)3)16-20(21)23-22(27)17-25-12-14-26(15-13-25)18-8-6-5-7-9-18/h5-11,16H,4,12-15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.394 kcal/mol

Physical Properties
Molecular Weight: 427.573 g/mol	logS: -3.51322	SlogP: 3.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0800228	Sterimol/B1: 2.17549	Sterimol/B2: 3.16318	Sterimol/B3: 4.67722
Sterimol/B4: 10.4217	Sterimol/L: 18.1674

Surface and Volume Properties
Accessible surface: 712.868	Positive charged surface: 500.17	Negative charged surface: 212.698	Volume: 410.875
Hydrophobic surface: 597.67	Hydrophilic surface: 115.198

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

MMs01694959
ENAMINE-ZINC06657778