MMsINC Database Search


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MMsINC code: MMs00052118

Type: Neutral
Formula: C₁₉H₂₅NO₂S₂

SMILES:

s1cccc1SCC(O)CN1CCC(CC1)c1ccccc1OC

InChI:

InChI=1/C19H25NO2S2/c1-22-18-6-3-2-5-17(18)15-8-10-20(11-9-15)13-16(21)14-24-19-7-4-12-23-19/h2-7,12,15-16,21H,8-11,13-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6102 kcal/mol

Physical Properties
Molecular Weight: 363.546 g/mol	logS: -4.37333	SlogP: 4.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0464017	Sterimol/B1: 2.54367	Sterimol/B2: 2.80978	Sterimol/B3: 4.89413
Sterimol/B4: 7.39655	Sterimol/L: 20.3038

Surface and Volume Properties
Accessible surface: 649.623	Positive charged surface: 426.123	Negative charged surface: 223.5	Volume: 353.75
Hydrophobic surface: 574.321	Hydrophilic surface: 75.302

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

MMs00052119
APOLLO-ZINC02387815