MMsINC Database Search


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MMsINC code: MMs01532808

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)c2c(noc2C)-c2ccccc2)CC)CC1

InChI:

InChI=1/C19H22N2O6S/c1-3-21(15-9-10-28(24,25)12-15)16(22)11-26-19(23)17-13(2)27-20-18(17)14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1309 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -3.9771	SlogP: 1.84242	Reactive groups: 0

Topological Properties
Globularity: 0.155246	Sterimol/B1: 2.55654	Sterimol/B2: 4.66334	Sterimol/B3: 7.52826
Sterimol/B4: 7.5312	Sterimol/L: 15.9144

Surface and Volume Properties
Accessible surface: 660.536	Positive charged surface: 346.617	Negative charged surface: 313.919	Volume: 362.5
Hydrophobic surface: 491.959	Hydrophilic surface: 168.577

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.