MMsINC Database Search


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MMsINC code: MMs00649510

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S1\C(=C\c2c3c(n(c2)C(C)C)cccc3)\C(=O)N(C(C(OC)=O)C)C1=O

InChI:

InChI=1/C19H20N2O4S/c1-11(2)20-10-13(14-7-5-6-8-15(14)20)9-16-17(22)21(19(24)26-16)12(3)18(23)25-4/h5-12H,1-4H3/b16-9+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1851 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.55838	SlogP: 3.9155	Reactive groups: 0

Topological Properties
Globularity: 0.140077	Sterimol/B1: 2.70168	Sterimol/B2: 3.39076	Sterimol/B3: 5.74454
Sterimol/B4: 8.04734	Sterimol/L: 15.7665

Surface and Volume Properties
Accessible surface: 616.189	Positive charged surface: 361.843	Negative charged surface: 248.329	Volume: 342.75
Hydrophobic surface: 438.829	Hydrophilic surface: 177.36

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.