MMsINC Database Search


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MMsINC code: MMs03039315

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1ccc(cc1)C(O)CN1CCNCC1

InChI:

InChI=1/C19H24N2O3S/c22-19(14-21-12-10-20-11-13-21)17-6-8-18(9-7-17)25(23,24)15-16-4-2-1-3-5-16/h1-9,19-20,22H,10-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.578 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -2.87816	SlogP: 1.961	Reactive groups: 0

Topological Properties
Globularity: 0.0540423	Sterimol/B1: 2.81346	Sterimol/B2: 3.4638	Sterimol/B3: 4.12368
Sterimol/B4: 4.9148	Sterimol/L: 20.1874

Surface and Volume Properties
Accessible surface: 630.793	Positive charged surface: 413.033	Negative charged surface: 217.76	Volume: 345.375
Hydrophobic surface: 509.283	Hydrophilic surface: 121.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03039316
PUBCHEM-ZINC03677254