MMsINC Database Search


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MMsINC code: MMs01948852

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(cc1)C)CCN(C2)C(=O)COc1ccccc1

InChI:

InChI=1/C21H20N2O2S/c1-15-7-9-16(10-8-15)21-22-18-11-12-23(13-19(18)26-21)20(24)14-25-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2146 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.78866	SlogP: 4.34859	Reactive groups: 0

Topological Properties
Globularity: 0.0291316	Sterimol/B1: 2.57192	Sterimol/B2: 3.38301	Sterimol/B3: 4.40109
Sterimol/B4: 7.11493	Sterimol/L: 20.5707

Surface and Volume Properties
Accessible surface: 651.986	Positive charged surface: 388.244	Negative charged surface: 263.743	Volume: 349.75
Hydrophobic surface: 589.575	Hydrophilic surface: 62.411

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