MMsINC Database Search


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MMsINC code: MMs00233802

Type: Neutral
Formula: C₁₉H₂₇N₅O₅S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(cc1)-c1nc(on1)C1CCN(S(=O)(=O)C)C
C1

InChI:

InChI=1/C19H27N5O5S2/c1-22-11-13-24(14-12-22)31(27,28)17-5-3-15(4-6-17)18-20-19(29-21-18)16-7-9-23(10-8-16)30(2,25)26/h3-6,16H,7-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1443 kcal/mol

Physical Properties
Molecular Weight: 469.587 g/mol	logS: -3.49003	SlogP: 0.8117	Reactive groups: 0

Topological Properties
Globularity: 0.034109	Sterimol/B1: 2.51666	Sterimol/B2: 3.18983	Sterimol/B3: 4.95124
Sterimol/B4: 6.44061	Sterimol/L: 23.5125

Surface and Volume Properties
Accessible surface: 723.735	Positive charged surface: 478.718	Negative charged surface: 245.018	Volume: 404.375
Hydrophobic surface: 558.332	Hydrophilic surface: 165.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules

MMs00233803
ASINEX-ZINC01238069