MMsINC Database Search


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MMsINC code: MMs03561924

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCc1ccncc1)\C=C\c1ccccc1

InChI:

InChI=1/C19H23N3O2S/c23-25(24,17-9-18-4-2-1-3-5-18)22-15-13-21(14-16-22)12-8-19-6-10-20-11-7-19/h1-7,9-11,17H,8,12-16H2/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7712 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -2.13301	SlogP: 2.24237	Reactive groups: 0

Topological Properties
Globularity: 0.0598378	Sterimol/B1: 2.097	Sterimol/B2: 3.82336	Sterimol/B3: 4.19553
Sterimol/B4: 6.24208	Sterimol/L: 20.221

Surface and Volume Properties
Accessible surface: 640.329	Positive charged surface: 422.869	Negative charged surface: 217.46	Volume: 349
Hydrophobic surface: 566.619	Hydrophilic surface: 73.71

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

MMs03561925
PUBCHEM-ZINC06143259