MMsINC Database Search


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MMsINC code: MMs01324526

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C20H22N2O5S/c1-14-12-16-6-4-5-7-18(16)22(14)19(23)13-27-20(24)15-8-10-17(11-9-15)28(25,26)21(2)3/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8598 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.08169	SlogP: 2.07147	Reactive groups: 0

Topological Properties
Globularity: 0.0282708	Sterimol/B1: 2.31285	Sterimol/B2: 2.76997	Sterimol/B3: 4.34585
Sterimol/B4: 8.17244	Sterimol/L: 19.2684

Surface and Volume Properties
Accessible surface: 657.525	Positive charged surface: 409.299	Negative charged surface: 248.226	Volume: 367.5
Hydrophobic surface: 516.931	Hydrophilic surface: 140.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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.