MMsINC Database Search


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MMsINC code: MMs01173257

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NC(CC)C)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C20H22N2O2S/c1-4-14(3)21-19(23)16-9-6-8-15(11-16)12-25-20-22-18-13(2)7-5-10-17(18)24-20/h5-11,14H,4,12H2,1-3H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5815 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -6.56872	SlogP: 5.22322	Reactive groups: 0

Topological Properties
Globularity: 0.0601073	Sterimol/B1: 2.76129	Sterimol/B2: 3.27129	Sterimol/B3: 5.37226
Sterimol/B4: 6.11011	Sterimol/L: 19.8467

Surface and Volume Properties
Accessible surface: 660.37	Positive charged surface: 398.292	Negative charged surface: 262.078	Volume: 348.375
Hydrophobic surface: 509.591	Hydrophilic surface: 150.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.