MMsINC Database Search


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MMsINC code: MMs01982016

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccccc1C#N

InChI:

InChI=1/C18H19N3O3S/c1-24-17-8-4-3-7-16(17)20-10-12-21(13-11-20)25(22,23)18-9-5-2-6-15(18)14-19/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.573 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.57034	SlogP: 2.07778	Reactive groups: 0

Topological Properties
Globularity: 0.128674	Sterimol/B1: 3.24212	Sterimol/B2: 3.44628	Sterimol/B3: 5.29607
Sterimol/B4: 6.68366	Sterimol/L: 14.3244

Surface and Volume Properties
Accessible surface: 565.589	Positive charged surface: 357.086	Negative charged surface: 208.503	Volume: 327
Hydrophobic surface: 456.061	Hydrophilic surface: 109.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.