MMsINC Database Search


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MMsINC code: MMs02736154

Type: Neutral
Formula: C₂₀H₂₉NO₅S

SMILES:

S1CC(N(C(=O)c2ccc(OC)cc2OC)C1C(C)C)C(OCC(C)C)=O

InChI:

InChI=1/C20H29NO5S/c1-12(2)10-26-20(23)16-11-27-19(13(3)4)21(16)18(22)15-8-7-14(24-5)9-17(15)25-6/h7-9,12-13,16,19H,10-11H2,1-6H3/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=235.175 kcal/mol

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

Topological Properties
Globularity: 0.116771	Sterimol/B1: 2.44162	Sterimol/B2: 4.35989	Sterimol/B3: 5.22328
Sterimol/B4: 7.52539	Sterimol/L: 15.5549

Surface and Volume Properties
Accessible surface: 645.339	Positive charged surface: 477.497	Negative charged surface: 167.842	Volume: 377
Hydrophobic surface: 495.696	Hydrophilic surface: 149.643

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.