MMsINC Database Search


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MMsINC code: MMs02736143

Type: Neutral
Formula: C₂₀H₂₉NO₅S

SMILES:

S1CC(N(C(=O)c2cc(OC)cc(OC)c2)C1C(C)C)C(OCC(C)C)=O

InChI:

InChI=1/C20H29NO5S/c1-12(2)10-26-20(23)17-11-27-19(13(3)4)21(17)18(22)14-7-15(24-5)9-16(8-14)25-6/h7-9,12-13,17,19H,10-11H2,1-6H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.717 kcal/mol

Physical Properties
Molecular Weight: 395.52 g/mol	logS: -4.4169	SlogP: 3.4427	Reactive groups: 0

Topological Properties
Globularity: 0.0928156	Sterimol/B1: 3.45166	Sterimol/B2: 5.29438	Sterimol/B3: 5.35397
Sterimol/B4: 5.86162	Sterimol/L: 16.911

Surface and Volume Properties
Accessible surface: 656.923	Positive charged surface: 476.183	Negative charged surface: 180.74	Volume: 381.5
Hydrophobic surface: 494.54	Hydrophilic surface: 162.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.