MMsINC Database Search


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MMsINC code: MMs02760820

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1ccc(cc1)C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C19H22N2O3S/c1-4-14-21(25(3,23)24)18-12-10-17(11-13-18)19(22)20-15(2)16-8-6-5-7-9-16/h4-13,15H,1,14H2,2-3H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7199 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.03591	SlogP: 3.2251	Reactive groups: 0

Topological Properties
Globularity: 0.0736217	Sterimol/B1: 2.32987	Sterimol/B2: 3.80415	Sterimol/B3: 3.93708
Sterimol/B4: 7.8178	Sterimol/L: 16.9511

Surface and Volume Properties
Accessible surface: 626.469	Positive charged surface: 346.564	Negative charged surface: 279.905	Volume: 345.75
Hydrophobic surface: 474.131	Hydrophilic surface: 152.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.