MMsINC Database Search


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MMsINC code: MMs03726199

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S(Cc1ccc(cc1)C)CCNC(=O)\C=C\c1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C22H27NO4S/c1-16-5-7-17(8-6-16)15-28-14-13-23-20(24)12-10-18-9-11-19(25-2)22(27-4)21(18)26-3/h5-12H,13-15H2,1-4H3,(H,23,24)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.094 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -5.42167	SlogP: 4.35002	Reactive groups: 0

Topological Properties
Globularity: 0.0202003	Sterimol/B1: 3.55154	Sterimol/B2: 3.75575	Sterimol/B3: 4.93571
Sterimol/B4: 5.68597	Sterimol/L: 24.0887

Surface and Volume Properties
Accessible surface: 760.696	Positive charged surface: 543.719	Negative charged surface: 216.977	Volume: 399.875
Hydrophobic surface: 657.026	Hydrophilic surface: 103.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.