MMsINC Database Search


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MMsINC code: MMs02372757

Type: Neutral
Formula: C₁₉H₂₀NO₂S₂+

SMILES:

S1c2cc(ccc2Oc2c1cccc2)CC(SC)=[N+]1CCOCC1

InChI:

InChI=1/C19H20NO2S2/c1-23-19(20-8-10-21-11-9-20)13-14-6-7-16-18(12-14)24-17-5-3-2-4-15(17)22-16/h2-7,12H,8-11,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.745 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.85347	SlogP: 4.29017	Reactive groups: 0

Topological Properties
Globularity: 0.0933086	Sterimol/B1: 2.20721	Sterimol/B2: 3.02918	Sterimol/B3: 4.32887
Sterimol/B4: 8.24413	Sterimol/L: 15.0894

Surface and Volume Properties
Accessible surface: 573.899	Positive charged surface: 362.639	Negative charged surface: 211.261	Volume: 335.125
Hydrophobic surface: 498.991	Hydrophilic surface: 74.908

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