MMsINC Database Search


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MMsINC code: MMs00272591

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(C(C)(C)C)CCNC(=O)CN1c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C19H22N2O2S/c1-19(2,3)24-11-10-20-16(22)12-21-15-9-5-7-13-6-4-8-14(17(13)15)18(21)23/h4-9H,10-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.331 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.62734	SlogP: 3.4479	Reactive groups: 0

Topological Properties
Globularity: 0.0377368	Sterimol/B1: 3.11593	Sterimol/B2: 3.89886	Sterimol/B3: 3.99611
Sterimol/B4: 5.97221	Sterimol/L: 18.9981

Surface and Volume Properties
Accessible surface: 615.773	Positive charged surface: 374.589	Negative charged surface: 232.029	Volume: 335.5
Hydrophobic surface: 447.759	Hydrophilic surface: 168.014

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.