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MMsINC code: MMs01423662

Type: Tautomer
Formula: C₂₁H₂₆N₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H26N4O3S/c1-17(26)18-4-6-19(7-5-18)23-12-14-24(15-13-23)21-9-8-20(16-22-21)29(27,28)25-10-2-3-11-25/h4-9,16H,2-3,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.274 kcal/mol

Physical Properties
Molecular Weight: 414.53 g/mol	logS: -3.01421	SlogP: 2.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0355116	Sterimol/B1: 2.84979	Sterimol/B2: 3.3604	Sterimol/B3: 4.73761
Sterimol/B4: 6.01676	Sterimol/L: 21.5145

Surface and Volume Properties
Accessible surface: 680.119	Positive charged surface: 462.6	Negative charged surface: 217.518	Volume: 386.75
Hydrophobic surface: 547.767	Hydrophilic surface: 132.352

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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Parent related molecule:

MMs01423661
ENAMINE-ZINC03407401