MMsINC Database Search


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MMsINC code: MMs01154150

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(Oc1cc(ccc1)CN(C(C)C)C(=O)Nc1ccccc1OCC)(=O)(=O)CC

InChI:

InChI=1/C21H28N2O5S/c1-5-27-20-13-8-7-12-19(20)22-21(24)23(16(3)4)15-17-10-9-11-18(14-17)28-29(25,26)6-2/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.223 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.72279	SlogP: 4.5227	Reactive groups: 1

Topological Properties
Globularity: 0.0752296	Sterimol/B1: 3.84884	Sterimol/B2: 4.01984	Sterimol/B3: 4.65959
Sterimol/B4: 6.94707	Sterimol/L: 17.5595

Surface and Volume Properties
Accessible surface: 685.51	Positive charged surface: 421.644	Negative charged surface: 263.866	Volume: 392.75
Hydrophobic surface: 512.858	Hydrophilic surface: 172.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.