MMsINC Database Search


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MMsINC code: MMs01795682

Type: Neutral
Formula: C₂₂H₂₃NO₆S

SMILES:

S(=O)(=O)(NC(CCCC)C(Oc1cc2OC(=O)C=Cc2cc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6S/c1-3-4-5-19(23-30(26,27)18-11-6-15(2)7-12-18)22(25)28-17-10-8-16-9-13-21(24)29-20(16)14-17/h6-14,19,23H,3-5H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4111 kcal/mol

Physical Properties
Molecular Weight: 429.493 g/mol	logS: -6.78282	SlogP: 3.36992	Reactive groups: 0

Topological Properties
Globularity: 0.0787535	Sterimol/B1: 2.94687	Sterimol/B2: 3.21775	Sterimol/B3: 4.8006
Sterimol/B4: 11.5905	Sterimol/L: 16.8708

Surface and Volume Properties
Accessible surface: 690.531	Positive charged surface: 389.721	Negative charged surface: 300.81	Volume: 390.5
Hydrophobic surface: 510.277	Hydrophilic surface: 180.254

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.