MMsINC Database Search


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MMsINC code: MMs01369204

Type: Ionized
Formula: C₁₈H₁₉N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C18H20N2O5S/c1-2-17(21)14-5-7-15(8-6-14)25-12-18(22)20-11-13-3-9-16(10-4-13)26(19,23)24/h3-10H,2,11-12H2,1H3,(H3,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6403 kcal/mol

Physical Properties
Molecular Weight: 375.425 g/mol	logS: -4.14077	SlogP: 2.2125	Reactive groups: 0

Topological Properties
Globularity: 0.024955	Sterimol/B1: 2.94637	Sterimol/B2: 3.61158	Sterimol/B3: 3.69354
Sterimol/B4: 7.15269	Sterimol/L: 21.4273

Surface and Volume Properties
Accessible surface: 660.202	Positive charged surface: 357.935	Negative charged surface: 302.267	Volume: 339.875
Hydrophobic surface: 436.502	Hydrophilic surface: 223.7

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:

MMs01369203
ENAMINE-ZINC03319339