MMsINC Database Search


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MMsINC code: MMs01263482

Type: Neutral
Formula: C₁₉H₁₅N₃O₃S

SMILES:

s1cc(nc1NC(=O)\C=C\c1ccc(cc1)C(OC)=O)-c1cccnc1

InChI:

InChI=1/C19H15N3O3S/c1-25-18(24)14-7-4-13(5-8-14)6-9-17(23)22-19-21-16(12-26-19)15-3-2-10-20-11-15/h2-12H,1H3,(H,21,22,23)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8509 kcal/mol

Physical Properties
Molecular Weight: 365.413 g/mol	logS: -4.85083	SlogP: 3.6436	Reactive groups: 0

Topological Properties
Globularity: 0.00108453	Sterimol/B1: 2.37508	Sterimol/B2: 2.37531	Sterimol/B3: 2.81776
Sterimol/B4: 6.585	Sterimol/L: 22.1113

Surface and Volume Properties
Accessible surface: 643.063	Positive charged surface: 389.717	Negative charged surface: 253.346	Volume: 334.5
Hydrophobic surface: 514.657	Hydrophilic surface: 128.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.