MMsINC Database Search


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MMsINC code: MMs01483057

Type: Neutral
Formula: C₂₀H₁₉NO₆S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C20H19NO6S/c1-13-7-8-17-15(11-19(22)27-18(17)9-13)12-26-20(23)14-5-4-6-16(10-14)28(24,25)21(2)3/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4383 kcal/mol

Physical Properties
Molecular Weight: 401.439 g/mol	logS: -5.34414	SlogP: 2.40472	Reactive groups: 0

Topological Properties
Globularity: 0.0228328	Sterimol/B1: 3.20935	Sterimol/B2: 3.23313	Sterimol/B3: 3.85312
Sterimol/B4: 7.02911	Sterimol/L: 19.9142

Surface and Volume Properties
Accessible surface: 655.884	Positive charged surface: 378.335	Negative charged surface: 277.548	Volume: 356.875
Hydrophobic surface: 491.681	Hydrophilic surface: 164.203

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.