MMsINC Database Search


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MMsINC code: MMs02965921

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C19H22N2O4S/c1-3-25-19(24)16-13-6-4-5-7-15(13)26-18(16)21-9-14-12(10-22)8-20-11(2)17(14)23/h8-9,22-23H,3-7,10H2,1-2H3/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.916 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.5367	SlogP: 3.72186	Reactive groups: 0

Topological Properties
Globularity: 0.0449558	Sterimol/B1: 2.10649	Sterimol/B2: 2.5408	Sterimol/B3: 4.84462
Sterimol/B4: 10.6687	Sterimol/L: 15.5407

Surface and Volume Properties
Accessible surface: 642.669	Positive charged surface: 464.567	Negative charged surface: 178.102	Volume: 348.875
Hydrophobic surface: 491.615	Hydrophilic surface: 151.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.