MMsINC Database Search


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MMsINC code: MMs01359030

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)C(N1)=C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C19H18N2O3S/c1-11-16(18(23)12-6-4-3-5-7-12)17(21-19(25)20-11)13-8-9-14(22)15(10-13)24-2/h3-10,16-17,22H,1H2,2H3,(H2,20,21,25)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2863 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.84365	SlogP: 3.0279	Reactive groups: 1

Topological Properties
Globularity: 0.177226	Sterimol/B1: 2.38857	Sterimol/B2: 3.11362	Sterimol/B3: 5.17213
Sterimol/B4: 10.1554	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 591.857	Positive charged surface: 335.329	Negative charged surface: 256.528	Volume: 328.5
Hydrophobic surface: 381.142	Hydrophilic surface: 210.715

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.