MMsINC Database Search


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MMsINC code: MMs03338723

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCCCN(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C14H19N3O2S/c1-17(2)11-5-10-16-20(18,19)13-8-3-6-12-7-4-9-15-14(12)13/h3-4,6-9,16H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8387 kcal/mol

Physical Properties
Molecular Weight: 293.391 g/mol	logS: -1.91106	SlogP: 1.4648	Reactive groups: 0

Topological Properties
Globularity: 0.0665742	Sterimol/B1: 2.24323	Sterimol/B2: 3.99671	Sterimol/B3: 4.86899
Sterimol/B4: 6.87442	Sterimol/L: 14.4824

Surface and Volume Properties
Accessible surface: 513.819	Positive charged surface: 352.603	Negative charged surface: 156.083	Volume: 275.875
Hydrophobic surface: 423.307	Hydrophilic surface: 90.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03338724
PUBCHEM-ZINC05659107