MMsINC Database Search


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MMsINC code: MMs01703893

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

s1c2c(nc1C(N(C(=O)COC(=O)c1oc3c(cccc3)c1C)C)C)cccc2

InChI:

InChI=1/C22H20N2O4S/c1-13-15-8-4-6-10-17(15)28-20(13)22(26)27-12-19(25)24(3)14(2)21-23-16-9-5-7-11-18(16)29-21/h4-11,14H,12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.814 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -6.20395	SlogP: 4.82282	Reactive groups: 0

Topological Properties
Globularity: 0.0748223	Sterimol/B1: 2.50304	Sterimol/B2: 2.69466	Sterimol/B3: 6.60674
Sterimol/B4: 6.6568	Sterimol/L: 20.5993

Surface and Volume Properties
Accessible surface: 692.455	Positive charged surface: 403.405	Negative charged surface: 283.122	Volume: 374.875
Hydrophobic surface: 573.417	Hydrophilic surface: 119.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.