MMsINC Database Search


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MMsINC code: MMs01462468

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(Oc1c(C)c(ccc1C)C)=O

InChI:

InChI=1/C22H27NO4S/c1-15-8-9-17(3)21(18(15)4)27-22(24)19-11-10-16(2)20(14-19)28(25,26)23-12-6-5-7-13-23/h8-11,14H,5-7,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3529 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -5.12198	SlogP: 4.31408	Reactive groups: 0

Topological Properties
Globularity: 0.0691681	Sterimol/B1: 2.77832	Sterimol/B2: 4.10934	Sterimol/B3: 5.3767
Sterimol/B4: 5.51149	Sterimol/L: 18.4208

Surface and Volume Properties
Accessible surface: 659.849	Positive charged surface: 401.644	Negative charged surface: 258.204	Volume: 386
Hydrophobic surface: 588.647	Hydrophilic surface: 71.202

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.