MMsINC Database Search


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MMsINC code: MMs01703695

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c2c(nc1C(N(C(=O)COc1ccc(cc1)C(OCC)=O)C)C)cccc2

InChI:

InChI=1/C21H22N2O4S/c1-4-26-21(25)15-9-11-16(12-10-15)27-13-19(24)23(3)14(2)20-22-17-7-5-6-8-18(17)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)=105.145 kcal/mol

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

Topological Properties
Globularity: 0.0724026	Sterimol/B1: 2.59068	Sterimol/B2: 3.52493	Sterimol/B3: 6.01638
Sterimol/B4: 6.93145	Sterimol/L: 20.9161

Surface and Volume Properties
Accessible surface: 706.848	Positive charged surface: 431.86	Negative charged surface: 274.988	Volume: 374.625
Hydrophobic surface: 562.906	Hydrophilic surface: 143.942

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.