MMsINC Database Search


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MMsINC code: MMs01468642

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OC(C(=O)c1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C20H23NO6S/c1-5-26-17-10-6-15(7-11-17)19(22)14(2)27-20(23)16-8-12-18(13-9-16)28(24,25)21(3)4/h6-14H,5H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7916 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.48422	SlogP: 2.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0466321	Sterimol/B1: 2.73826	Sterimol/B2: 4.19162	Sterimol/B3: 4.37807
Sterimol/B4: 5.7797	Sterimol/L: 21.3633

Surface and Volume Properties
Accessible surface: 687.931	Positive charged surface: 430.083	Negative charged surface: 257.848	Volume: 373.625
Hydrophobic surface: 520.603	Hydrophilic surface: 167.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.