MMsINC Database Search


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MMsINC code: MMs03235270

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H22N2O5S/c1-21(2)27(24,25)16-11-9-15(10-12-16)18(22)20-17(19(23)26-3)13-14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.832 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.68211	SlogP: 1.45097	Reactive groups: 0

Topological Properties
Globularity: 0.0859294	Sterimol/B1: 2.0087	Sterimol/B2: 6.04001	Sterimol/B3: 6.25692
Sterimol/B4: 6.71481	Sterimol/L: 16.0483

Surface and Volume Properties
Accessible surface: 655.823	Positive charged surface: 424.442	Negative charged surface: 231.38	Volume: 362
Hydrophobic surface: 538.094	Hydrophilic surface: 117.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.