MMsINC Database Search


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MMsINC code: MMs02225200

Type: Neutral
Formula: C₂₂H₃₂O₂S

SMILES:

S(=O)(=O)(C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)c1ccc(cc1)C

InChI:

InChI=1/C22H32O2S/c1-18(2)8-6-9-19(3)10-7-11-20(4)16-17-25(23,24)22-14-12-21(5)13-15-22/h8,10,12-16H,6-7,9,11,17H2,1-5H3/b19-10+,20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8982 kcal/mol

Physical Properties
Molecular Weight: 360.562 g/mol	logS: -6.86424	SlogP: 6.18792	Reactive groups: 0

Topological Properties
Globularity: 0.0374054	Sterimol/B1: 3.46522	Sterimol/B2: 3.96078	Sterimol/B3: 4.22484
Sterimol/B4: 4.64566	Sterimol/L: 22.8834

Surface and Volume Properties
Accessible surface: 714.276	Positive charged surface: 442.198	Negative charged surface: 272.078	Volume: 389.125
Hydrophobic surface: 628.075	Hydrophilic surface: 86.201

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.