MMsINC Database Search


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MMsINC code: MMs01061268

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

s1c2CCc3c(onc3C(=O)Nc3ccc(cc3)C(C)C)-c2cc1

InChI:

InChI=1/C19H18N2O2S/c1-11(2)12-3-5-13(6-4-12)20-19(22)17-15-7-8-16-14(9-10-24-16)18(15)23-21-17/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1266 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -6.07925	SlogP: 4.87734	Reactive groups: 0

Topological Properties
Globularity: 0.0273645	Sterimol/B1: 2.47653	Sterimol/B2: 3.47853	Sterimol/B3: 4.10589
Sterimol/B4: 4.85803	Sterimol/L: 19.5208

Surface and Volume Properties
Accessible surface: 587.57	Positive charged surface: 341.491	Negative charged surface: 246.079	Volume: 316.125
Hydrophobic surface: 479.715	Hydrophilic surface: 107.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.