MMsINC Database Search


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MMsINC code: MMs01275526

Type: Ionized
Formula: C₂₀H₂₃N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COc1c2OC(Cc2ccc1)(C)C

InChI:

InChI=1/C20H24N2O5S/c1-20(2)12-15-4-3-5-17(19(15)27-20)26-13-18(23)22-11-10-14-6-8-16(9-7-14)28(21,24)25/h3-9H,10-13H2,1-2H3,(H3,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9185 kcal/mol

Physical Properties
Molecular Weight: 403.479 g/mol	logS: -4.57687	SlogP: 2.10934	Reactive groups: 0

Topological Properties
Globularity: 0.0307776	Sterimol/B1: 2.3624	Sterimol/B2: 2.55265	Sterimol/B3: 4.73727
Sterimol/B4: 8.12523	Sterimol/L: 21.6487

Surface and Volume Properties
Accessible surface: 704.11	Positive charged surface: 406.985	Negative charged surface: 297.124	Volume: 372.75
Hydrophobic surface: 496.871	Hydrophilic surface: 207.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01275525
ENAMINE-ZINC02651203