MMsINC Database Search


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MMsINC code: MMs01511797

Type: Neutral
Formula: C₁₉H₁₇NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1cc2OC(=O)C=C(c2cc1)C)=O

InChI:

InChI=1/C19H17NO6S/c1-12-10-18(21)26-17-11-14(6-9-16(12)17)25-19(22)13-4-7-15(8-5-13)27(23,24)20(2)3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4427 kcal/mol

Physical Properties
Molecular Weight: 387.412 g/mol	logS: -5.12902	SlogP: 2.4784	Reactive groups: 0

Topological Properties
Globularity: 0.0382204	Sterimol/B1: 2.35751	Sterimol/B2: 3.02868	Sterimol/B3: 4.45383
Sterimol/B4: 6.35345	Sterimol/L: 18.9926

Surface and Volume Properties
Accessible surface: 624.179	Positive charged surface: 362.574	Negative charged surface: 261.605	Volume: 338.25
Hydrophobic surface: 468.435	Hydrophilic surface: 155.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.