MMsINC Database Search


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MMsINC code: MMs01659601

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1ccccc1OC(C)C

InChI:

InChI=1/C21H22N2O2S/c1-13(2)25-17-12-8-7-11-16(17)19-18(14(3)22-21(26)23-19)20(24)15-9-5-4-6-10-15/h4-13,19H,1-3H3,(H2,22,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9297 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.13008	SlogP: 4.245	Reactive groups: 1

Topological Properties
Globularity: 0.43042	Sterimol/B1: 2.45881	Sterimol/B2: 5.27787	Sterimol/B3: 6.88437
Sterimol/B4: 7.36016	Sterimol/L: 13.2042

Surface and Volume Properties
Accessible surface: 570.39	Positive charged surface: 321.586	Negative charged surface: 248.804	Volume: 356.5
Hydrophobic surface: 404.358	Hydrophilic surface: 166.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.