MMsINC Database Search


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MMsINC code: MMs01239507

Type: Ionized
Formula: C₁₇H₁₉N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H20N2O5S/c1-23-14-9-13(10-15(11-14)24-2)17(20)19-8-7-12-3-5-16(6-4-12)25(18,21)22/h3-6,9-11H,7-8H2,1-2H3,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4372 kcal/mol

Physical Properties
Molecular Weight: 363.414 g/mol	logS: -3.71214	SlogP: 1.64787	Reactive groups: 0

Topological Properties
Globularity: 0.0167973	Sterimol/B1: 2.46709	Sterimol/B2: 3.27206	Sterimol/B3: 3.28293
Sterimol/B4: 7.54952	Sterimol/L: 19.6923

Surface and Volume Properties
Accessible surface: 632.695	Positive charged surface: 393.264	Negative charged surface: 239.431	Volume: 330.875
Hydrophobic surface: 466.38	Hydrophilic surface: 166.315

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

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Parent related molecule:

MMs01239506
ENAMINE-ZINC01279751