MMsINC Database Search


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MMsINC code: MMs01296299

Type: Neutral
Formula: C₂₁H₂₁NO₇S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1cc2c(oc(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C21H21NO7S/c1-5-27-21(24)19-13(2)28-18-11-8-15(12-17(18)19)29-20(23)14-6-9-16(10-7-14)30(25,26)22(3)4/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.035 kcal/mol

Physical Properties
Molecular Weight: 431.465 g/mol	logS: -5.88016	SlogP: 3.38742	Reactive groups: 0

Topological Properties
Globularity: 0.0469244	Sterimol/B1: 2.49034	Sterimol/B2: 2.5147	Sterimol/B3: 4.91264
Sterimol/B4: 9.88611	Sterimol/L: 19.5951

Surface and Volume Properties
Accessible surface: 719.523	Positive charged surface: 435.955	Negative charged surface: 278.61	Volume: 383.75
Hydrophobic surface: 564.307	Hydrophilic surface: 155.216

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.