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PUBCHEM-ZINC05161276

MMsINC code: MMs03216719

Type: Neutral
Formula: C₁₈H₁₈N₂O₇S

SMILES:

S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(O)=O)=C(C1)COC(=O)C

InChI:

InChI=1/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-12(16(24)20(17)13(11)18(25)26)19-15(23)14(22)10-5-3-2-4-6-10/h2-6,12,14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)/t12-,14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.6 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.415 g/mol	logS: -3.55767	SlogP: 0.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0539955	Sterimol/B1: 2.78396	Sterimol/B2: 3.26881	Sterimol/B3: 4.71974
Sterimol/B4: 7.61733	Sterimol/L: 17.6617

Surface and Volume Properties
Accessible surface: 646.649	Positive charged surface: 341.105	Negative charged surface: 280.02	Volume: 345
Hydrophobic surface: 356.635	Hydrophilic surface: 290.014

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03216720
PUBCHEM-ZINC05161276