MMsINC Database Search


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MMsINC code: MMs01207667

Type: Ionized
Formula: C₂₁H₂₅N₂O₅S+

SMILES:

S(Oc1ccc(cc1C[NH+]1CCOCC1)-c1oc2c(n1)cc(cc2)C)(=O)(=O)CC

InChI:

InChI=1/C21H24N2O5S/c1-3-29(24,25)28-19-7-5-16(13-17(19)14-23-8-10-26-11-9-23)21-22-18-12-15(2)4-6-20(18)27-21/h4-7,12-13H,3,8-11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7571 kcal/mol

Physical Properties
Molecular Weight: 417.506 g/mol	logS: -5.91369	SlogP: 2.21322	Reactive groups: 1

Topological Properties
Globularity: 0.0527349	Sterimol/B1: 2.28667	Sterimol/B2: 2.81552	Sterimol/B3: 5.28544
Sterimol/B4: 8.82882	Sterimol/L: 18.9037

Surface and Volume Properties
Accessible surface: 681.681	Positive charged surface: 464.323	Negative charged surface: 217.358	Volume: 386.125
Hydrophobic surface: 559.308	Hydrophilic surface: 122.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01207666
COMGENEX-ZINC06775499