MMsINC Database Search


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MMsINC code: MMs01148696

Type: Neutral
Formula: C₁₉H₂₈N₂O₅S

SMILES:

S1CC(N(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)NCCC(C)C

InChI:

InChI=1/C19H28N2O5S/c1-12(2)6-7-20-18(22)14-10-27-11-21(14)19(23)13-8-15(24-3)17(26-5)16(9-13)25-4/h8-9,12,14H,6-7,10-11H2,1-5H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.323 kcal/mol

Physical Properties
Molecular Weight: 396.508 g/mol	logS: -4.15437	SlogP: 2.3898	Reactive groups: 0

Topological Properties
Globularity: 0.037046	Sterimol/B1: 2.49185	Sterimol/B2: 4.43123	Sterimol/B3: 5.52079
Sterimol/B4: 7.60055	Sterimol/L: 18.8157

Surface and Volume Properties
Accessible surface: 673.356	Positive charged surface: 519.077	Negative charged surface: 154.279	Volume: 375.125
Hydrophobic surface: 513.83	Hydrophilic surface: 159.526

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.