MMsINC Database Search


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MMsINC code: MMs03493006

Type: Neutral
Formula: C₂₀H₁₉N₂O₂S+

SMILES:

S\C(=N\Cc1occc1)\C([n+]1ccccc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O2S/c1-15-7-9-16(10-8-15)19(23)18(22-11-3-2-4-12-22)20(25)21-14-17-6-5-13-24-17/h2-13,18H,14H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.516 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.55954	SlogP: 4.18992	Reactive groups: 0

Topological Properties
Globularity: 0.107138	Sterimol/B1: 3.38777	Sterimol/B2: 3.84945	Sterimol/B3: 5.25989
Sterimol/B4: 6.52228	Sterimol/L: 17.2422

Surface and Volume Properties
Accessible surface: 614.97	Positive charged surface: 320.777	Negative charged surface: 294.193	Volume: 341.75
Hydrophobic surface: 509.082	Hydrophilic surface: 105.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.