MMsINC Database Search


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MMsINC code: MMs00713184

Type: Neutral
Formula: C₁₈H₂₃NO₂S₂

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(CC(CCCC)CC)C1=S

InChI:

InChI=1/C18H23NO2S2/c1-3-5-6-13(4-2)12-19-17(21)16(23-18(19)22)11-14-7-9-15(20)10-8-14/h7-11,13,20H,3-6,12H2,1-2H3/b16-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2099 kcal/mol

Physical Properties
Molecular Weight: 349.519 g/mol	logS: -6.66763	SlogP: 4.8098	Reactive groups: 0

Topological Properties
Globularity: 0.0868904	Sterimol/B1: 2.48665	Sterimol/B2: 3.42669	Sterimol/B3: 6.17301
Sterimol/B4: 8.66269	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 607.458	Positive charged surface: 356.491	Negative charged surface: 250.967	Volume: 336.75
Hydrophobic surface: 396.626	Hydrophilic surface: 210.832

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.