MMsINC Database Search


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MMsINC code: MMs02059646

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-15-9-11-16(12-10-15)19(22)20-14-17-6-5-13-21(17)25(23,24)18-7-3-2-4-8-18/h2-4,7-12,17H,5-6,13-14H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1666 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.26521	SlogP: 2.57812	Reactive groups: 0

Topological Properties
Globularity: 0.0482213	Sterimol/B1: 3.09837	Sterimol/B2: 4.5474	Sterimol/B3: 5.46065
Sterimol/B4: 5.99705	Sterimol/L: 16.8718

Surface and Volume Properties
Accessible surface: 607.543	Positive charged surface: 355.507	Negative charged surface: 252.036	Volume: 341.125
Hydrophobic surface: 518.162	Hydrophilic surface: 89.381

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.