MMsINC Database Search


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MMsINC code: MMs00667966

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H20N2O2S/c1-13-8-10-16(11-9-13)18-17(14(2)21-20(25)22-18)19(23)24-12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H2,21,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1724 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.97602	SlogP: 3.89312	Reactive groups: 0

Topological Properties
Globularity: 0.150243	Sterimol/B1: 2.24596	Sterimol/B2: 3.01739	Sterimol/B3: 5.36
Sterimol/B4: 9.27044	Sterimol/L: 15.5278

Surface and Volume Properties
Accessible surface: 583.942	Positive charged surface: 323.722	Negative charged surface: 260.22	Volume: 339.875
Hydrophobic surface: 442.776	Hydrophilic surface: 141.166

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

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Ions/Tautomers related molecules: no related molecules available.