MMsINC Database Search


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MMsINC code: MMs00409244

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(CC=C)C=1NC(=O)C2=C(NC(=O)CC2c2ccc(OCC=C)cc2)N=1

InChI:

InChI=1/C19H19N3O3S/c1-3-9-25-13-7-5-12(6-8-13)14-11-15(23)20-17-16(14)18(24)22-19(21-17)26-10-4-2/h3-8,14H,1-2,9-11H2,(H2,20,21,22,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1028 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -5.02889	SlogP: 2.4715	Reactive groups: 0

Topological Properties
Globularity: 0.102707	Sterimol/B1: 2.097	Sterimol/B2: 4.08919	Sterimol/B3: 5.40312
Sterimol/B4: 8.72151	Sterimol/L: 18.2803

Surface and Volume Properties
Accessible surface: 632.491	Positive charged surface: 362.677	Negative charged surface: 269.814	Volume: 340.125
Hydrophobic surface: 328.785	Hydrophilic surface: 303.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.