MMsINC Database Search


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MMsINC code: MMs03424181

Type: Neutral
Formula: C₁₈H₂₃NO₂S₂

SMILES:

S1\C(=C/c2ccccc2OCCCC)\C(=O)N(CCCC)C1=S

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9372 kcal/mol

Physical Properties
Molecular Weight: 349.519 g/mol	logS: -6.37673	SlogP: 4.8668	Reactive groups: 0

Topological Properties
Globularity: 0.0377696	Sterimol/B1: 3.08341	Sterimol/B2: 4.1211	Sterimol/B3: 4.97675
Sterimol/B4: 7.01679	Sterimol/L: 19.4263

Surface and Volume Properties
Accessible surface: 645	Positive charged surface: 395.534	Negative charged surface: 249.466	Volume: 340.5
Hydrophobic surface: 466.843	Hydrophilic surface: 178.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.