MMsINC Database Search


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MMsINC code: MMs01967156

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(CCC(NC(=O)C1=CN(c2c(cc3OCOc3c2)C1=O)CC)C(OC)=O)C

InChI:

InChI=1/C19H22N2O6S/c1-4-21-9-12(18(23)20-13(5-6-28-3)19(24)25-2)17(22)11-7-15-16(8-14(11)21)27-10-26-15/h7-9,13H,4-6,10H2,1-3H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9241 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -4.1049	SlogP: 1.7327	Reactive groups: 1

Topological Properties
Globularity: 0.127977	Sterimol/B1: 2.44518	Sterimol/B2: 3.14727	Sterimol/B3: 5.63206
Sterimol/B4: 9.93195	Sterimol/L: 16.4142

Surface and Volume Properties
Accessible surface: 676.361	Positive charged surface: 454.308	Negative charged surface: 222.052	Volume: 364.875
Hydrophobic surface: 464.296	Hydrophilic surface: 212.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.