MMsINC Database Search


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MMsINC code: MMs01240529

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C19H18N2O3S/c1-12-16(18(23)24-11-13-5-3-2-4-6-13)17(21-19(25)20-12)14-7-9-15(22)10-8-14/h2-10,17,22H,11H2,1H3,(H2,20,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7445 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.14015	SlogP: 3.2903	Reactive groups: 0

Topological Properties
Globularity: 0.149094	Sterimol/B1: 2.22679	Sterimol/B2: 2.45746	Sterimol/B3: 5.39896
Sterimol/B4: 8.09463	Sterimol/L: 15.5398

Surface and Volume Properties
Accessible surface: 561.318	Positive charged surface: 313.404	Negative charged surface: 247.914	Volume: 329.75
Hydrophobic surface: 372.707	Hydrophilic surface: 188.611

Pharmacophoric Properties
Hydrogen bond donors: 3	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.