MMsINC Database Search


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MMsINC code: MMs03821606

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NCC(=O)NC(CC(C)C)C(OC)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H24N2O5S/c1-13(2)11-16(19(23)26-3)21-18(22)12-20-27(24,25)17-10-6-8-14-7-4-5-9-15(14)17/h4-10,13,16,20H,11-12H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4741 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -5.2409	SlogP: 1.822	Reactive groups: 0

Topological Properties
Globularity: 0.0983542	Sterimol/B1: 3.34471	Sterimol/B2: 3.55967	Sterimol/B3: 5.29307
Sterimol/B4: 7.84035	Sterimol/L: 15.8507

Surface and Volume Properties
Accessible surface: 662.021	Positive charged surface: 402.479	Negative charged surface: 252.168	Volume: 364
Hydrophobic surface: 483.053	Hydrophilic surface: 178.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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.