MMsINC Database Search


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MMsINC code: MMs01455691

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(OCc1cc(ccc1C)C)=O

InChI:

InChI=1/C22H27NO4S/c1-5-23(6-2)28(25,26)21-12-9-19(10-13-21)11-14-22(24)27-16-20-15-17(3)7-8-18(20)4/h7-15H,5-6,16H2,1-4H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4573 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -5.55615	SlogP: 4.35694	Reactive groups: 0

Topological Properties
Globularity: 0.0268968	Sterimol/B1: 2.33343	Sterimol/B2: 3.43251	Sterimol/B3: 5.44675
Sterimol/B4: 6.86484	Sterimol/L: 21.0757

Surface and Volume Properties
Accessible surface: 712.727	Positive charged surface: 409.152	Negative charged surface: 303.576	Volume: 393.75
Hydrophobic surface: 576.366	Hydrophilic surface: 136.361

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.