MMsINC Database Search


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MMsINC code: MMs02593650

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S1\C(=C/c2ccc(OCC)cc2)\C(=O)N=C1Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H19N3O3S/c1-3-26-17-10-4-14(5-11-17)12-18-19(25)23-20(27-18)22-16-8-6-15(7-9-16)21-13(2)24/h4-12H,3H2,1-2H3,(H,21,24)(H,22,23,25)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.653 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.59633	SlogP: 4.1261	Reactive groups: 0

Topological Properties
Globularity: 0.00803975	Sterimol/B1: 2.69319	Sterimol/B2: 2.84338	Sterimol/B3: 3.56569
Sterimol/B4: 5.76571	Sterimol/L: 23.1136

Surface and Volume Properties
Accessible surface: 668.355	Positive charged surface: 391.648	Negative charged surface: 276.707	Volume: 352
Hydrophobic surface: 474.864	Hydrophilic surface: 193.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.