MMsINC Database Search


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MMsINC code: MMs00670841

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S1\C(=C\c2cc(C(C)C)c(OCC)cc2C)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C20H25NO5S/c1-6-25-16-8-13(5)14(9-15(16)12(3)4)10-17-19(23)21(20(24)27-17)11-18(22)26-7-2/h8-10,12H,6-7,11H2,1-5H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2431 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -5.76247	SlogP: 4.11652	Reactive groups: 1

Topological Properties
Globularity: 0.207231	Sterimol/B1: 2.55413	Sterimol/B2: 3.09803	Sterimol/B3: 6.90508
Sterimol/B4: 8.6069	Sterimol/L: 16.6977

Surface and Volume Properties
Accessible surface: 677.827	Positive charged surface: 438.826	Negative charged surface: 239.001	Volume: 370.625
Hydrophobic surface: 454.426	Hydrophilic surface: 223.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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.