MMsINC Database Search


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MMsINC code: MMs01494601

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.77 kcal/mol

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

Topological Properties
Globularity: 0.117699	Sterimol/B1: 3.99882	Sterimol/B2: 4.37456	Sterimol/B3: 5.34344
Sterimol/B4: 5.55019	Sterimol/L: 16.2683

Surface and Volume Properties
Accessible surface: 588.43	Positive charged surface: 360.592	Negative charged surface: 227.838	Volume: 335.375
Hydrophobic surface: 520.304	Hydrophilic surface: 68.126

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.