MMsINC Database Search


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MMsINC code: MMs01465990

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C20H24N2O5S/c1-4-15(2)21-19(23)14-27-20(24)16-10-12-18(13-11-16)28(25,26)22(3)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.875 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.53279	SlogP: 2.5832	Reactive groups: 0

Topological Properties
Globularity: 0.0528763	Sterimol/B1: 2.7039	Sterimol/B2: 3.09824	Sterimol/B3: 5.5345
Sterimol/B4: 6.67814	Sterimol/L: 20.6212

Surface and Volume Properties
Accessible surface: 693.883	Positive charged surface: 426.508	Negative charged surface: 267.375	Volume: 377.375
Hydrophobic surface: 525.969	Hydrophilic surface: 167.914

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.