MMsINC Database Search


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MMsINC code: MMs03244841

Type: Neutral
Formula: C₁₈H₁₈O₂S₂

SMILES:

S(=O)(C(C(S(=O)c1ccc(cc1)C)=C)=C)c1ccc(cc1)C

InChI:

InChI=1/C18H18O2S2/c1-13-5-9-17(10-6-13)21(19)15(3)16(4)22(20)18-11-7-14(2)8-12-18/h5-12H,3-4H2,1-2H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.102 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -5.83096	SlogP: 4.24624	Reactive groups: 0

Topological Properties
Globularity: 0.293978	Sterimol/B1: 2.2782	Sterimol/B2: 4.19494	Sterimol/B3: 4.79252
Sterimol/B4: 7.72122	Sterimol/L: 12.1552

Surface and Volume Properties
Accessible surface: 541.739	Positive charged surface: 316.094	Negative charged surface: 225.645	Volume: 314.25
Hydrophobic surface: 411.571	Hydrophilic surface: 130.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.