MMsINC Database Search


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MMsINC code: MMs01494600

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c22-19(20-15-16-9-3-1-4-10-16)18-13-7-8-14-21(18)25(23,24)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-15H2,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.109 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.99306	SlogP: 2.8126	Reactive groups: 0

Topological Properties
Globularity: 0.122808	Sterimol/B1: 4.04456	Sterimol/B2: 4.3226	Sterimol/B3: 4.78064
Sterimol/B4: 5.67609	Sterimol/L: 16.3276

Surface and Volume Properties
Accessible surface: 587.357	Positive charged surface: 363.142	Negative charged surface: 224.214	Volume: 334.5
Hydrophobic surface: 519.914	Hydrophilic surface: 67.443

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.