MMsINC Database Search


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MMsINC code: MMs01782460

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO6S/c1-12-5-7-16(8-6-12)29(25,26)22-15(4)21(24)27-18-10-9-17-13(2)11-19(23)28-20(17)14(18)3/h5-11,15,22H,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2334 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -6.04148	SlogP: 2.89814	Reactive groups: 0

Topological Properties
Globularity: 0.04938	Sterimol/B1: 2.53445	Sterimol/B2: 3.13901	Sterimol/B3: 5.55386
Sterimol/B4: 6.11382	Sterimol/L: 19.908

Surface and Volume Properties
Accessible surface: 661.936	Positive charged surface: 357.308	Negative charged surface: 304.628	Volume: 370.625
Hydrophobic surface: 484.313	Hydrophilic surface: 177.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.