MMsINC Database Search


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MMsINC code: MMs01031271

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCCC1Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-15-8-7-9-16(14-15)20-18-12-5-6-13-19(18)21-24(22,23)17-10-3-2-4-11-17/h2-4,7-11,14,18-21H,5-6,12-13H2,1H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3132 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.2435	SlogP: 3.69662	Reactive groups: 0

Topological Properties
Globularity: 0.0814729	Sterimol/B1: 2.76048	Sterimol/B2: 3.10228	Sterimol/B3: 4.31576
Sterimol/B4: 7.58907	Sterimol/L: 16.988

Surface and Volume Properties
Accessible surface: 591.781	Positive charged surface: 349.382	Negative charged surface: 242.399	Volume: 337.125
Hydrophobic surface: 511.054	Hydrophilic surface: 80.727

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

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: no related molecules available.