MMsINC Database Search


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MMsINC code: MMs01782880

Type: Neutral
Formula: C₁₉H₁₇NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=Cc2cc1)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C19H17NO6S/c1-12-3-8-16(9-4-12)27(23,24)20-13(2)19(22)25-15-7-5-14-6-10-18(21)26-17(14)11-15/h3-11,13,20H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3421 kcal/mol

Physical Properties
Molecular Weight: 387.412 g/mol	logS: -5.55061	SlogP: 2.19962	Reactive groups: 0

Topological Properties
Globularity: 0.0581333	Sterimol/B1: 2.52396	Sterimol/B2: 3.90157	Sterimol/B3: 4.62338
Sterimol/B4: 6.69886	Sterimol/L: 19.9431

Surface and Volume Properties
Accessible surface: 625.344	Positive charged surface: 320.282	Negative charged surface: 305.062	Volume: 336.125
Hydrophobic surface: 434.88	Hydrophilic surface: 190.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.