MMsINC Database Search


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MMsINC code: MMs01555880

Type: Neutral
Formula: C₁₉H₂₁NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)c2cc3c(cc2OC)cccc3)C)CC1

InChI:

InChI=1/C19H21NO6S/c1-20(15-7-8-27(23,24)12-15)18(21)11-26-19(22)16-9-13-5-3-4-6-14(13)10-17(16)25-2/h3-6,9-10,15H,7-8,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9805 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -4.22323	SlogP: 1.6507	Reactive groups: 0

Topological Properties
Globularity: 0.025634	Sterimol/B1: 3.59024	Sterimol/B2: 3.63463	Sterimol/B3: 4.08036
Sterimol/B4: 7.87002	Sterimol/L: 18.9534

Surface and Volume Properties
Accessible surface: 646.385	Positive charged surface: 397.427	Negative charged surface: 239.008	Volume: 348.375
Hydrophobic surface: 500.451	Hydrophilic surface: 145.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.