MMsINC Database Search


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MMsINC code: MMs01406298

Type: Ionized
Formula: C₂₁H₁₇N₂O₆S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1

InChI:

InChI=1/C21H18N2O6S/c22-30(26,27)17-12-10-15(11-13-17)23-20(24)14-28-21(25)18-8-4-5-9-19(18)29-16-6-2-1-3-7-16/h1-13H,14H2,(H3,22,23,24,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9752 kcal/mol

Physical Properties
Molecular Weight: 425.441 g/mol	logS: -5.79675	SlogP: 3.246	Reactive groups: 0

Topological Properties
Globularity: 0.0358564	Sterimol/B1: 2.24491	Sterimol/B2: 3.40864	Sterimol/B3: 4.26957
Sterimol/B4: 8.54696	Sterimol/L: 20.3239

Surface and Volume Properties
Accessible surface: 701.525	Positive charged surface: 341.568	Negative charged surface: 359.956	Volume: 374.875
Hydrophobic surface: 526.616	Hydrophilic surface: 174.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01406297
ENAMINE-ZINC03380014