MMsINC Database Search


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MMsINC code: MMs01667196

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

s1c2c(cc1)C1(NC(=O)N(CCOc3ccc(cc3)C)C1=O)CCC2

InChI:

InChI=1/C19H20N2O3S/c1-13-4-6-14(7-5-13)24-11-10-21-17(22)19(20-18(21)23)9-2-3-16-15(19)8-12-25-16/h4-8,12H,2-3,9-11H2,1H3,(H,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7436 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.51511	SlogP: 3.53039	Reactive groups: 0

Topological Properties
Globularity: 0.071575	Sterimol/B1: 3.33325	Sterimol/B2: 3.77368	Sterimol/B3: 4.44937
Sterimol/B4: 5.91674	Sterimol/L: 17.9344

Surface and Volume Properties
Accessible surface: 597.266	Positive charged surface: 349.231	Negative charged surface: 248.035	Volume: 330.375
Hydrophobic surface: 520.364	Hydrophilic surface: 76.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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.