MMsINC Database Search


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MMsINC code: MMs00404588

Type: Neutral
Formula: C₁₂H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(N2CCNCC2)cc1

InChI:

InChI=1/C12H19N3O2S/c1-14(2)18(16,17)12-5-3-11(4-6-12)15-9-7-13-8-10-15/h3-6,13H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.354 kcal/mol

Physical Properties
Molecular Weight: 269.369 g/mol	logS: -1.14163	SlogP: 0.3465	Reactive groups: 0

Topological Properties
Globularity: 0.0805617	Sterimol/B1: 2.12715	Sterimol/B2: 2.66179	Sterimol/B3: 4.6721
Sterimol/B4: 5.10533	Sterimol/L: 14.1826

Surface and Volume Properties
Accessible surface: 479.785	Positive charged surface: 367.536	Negative charged surface: 112.249	Volume: 251
Hydrophobic surface: 380.571	Hydrophilic surface: 99.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00404589
ASINEX-ZINC04923160