MMsINC Database Search


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MMsINC code: MMs01790386

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S1C2N(C(C(=O)NCc3ccccc3)C1(C)C)C(=O)c1c2cccc1

InChI:

InChI=1/C20H20N2O2S/c1-20(2)16(17(23)21-12-13-8-4-3-5-9-13)22-18(24)14-10-6-7-11-15(14)19(22)25-20/h3-11,16,19H,12H2,1-2H3,(H,21,23)/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.178 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.16376	SlogP: 3.7133	Reactive groups: 0

Topological Properties
Globularity: 0.0602784	Sterimol/B1: 2.17652	Sterimol/B2: 3.49647	Sterimol/B3: 4.72213
Sterimol/B4: 6.4485	Sterimol/L: 18.1207

Surface and Volume Properties
Accessible surface: 590.669	Positive charged surface: 330.558	Negative charged surface: 260.111	Volume: 334.5
Hydrophobic surface: 466.215	Hydrophilic surface: 124.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.