MMsINC Database Search


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MMsINC code: MMs01702876

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c2c(nc1C(N(C(=O)COC(=O)c1ccccc1OCC)C)C)cccc2

InChI:

InChI=1/C21H22N2O4S/c1-4-26-17-11-7-5-9-15(17)21(25)27-13-19(24)23(3)14(2)20-22-16-10-6-8-12-18(16)28-20/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.036 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.82282	SlogP: 4.1669	Reactive groups: 0

Topological Properties
Globularity: 0.102929	Sterimol/B1: 2.14651	Sterimol/B2: 3.27169	Sterimol/B3: 6.93095
Sterimol/B4: 8.09769	Sterimol/L: 18.7353

Surface and Volume Properties
Accessible surface: 696.389	Positive charged surface: 433.418	Negative charged surface: 262.971	Volume: 375.25
Hydrophobic surface: 568.718	Hydrophilic surface: 127.671

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.