MMsINC Database Search


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MMsINC code: MMs00764452

Type: Neutral
Formula: C₁₃H₁₅N₃O₃S

SMILES:

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

InChI:

InChI=1/C13H15N3O3S/c1-6-10(12(14)18)11(16-13(20)15-6)7-3-4-8(17)9(5-7)19-2/h3-5,11,17H,1-2H3,(H2,14,18)(H2,15,16,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4037 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -3.29302	SlogP: 0.7744	Reactive groups: 0

Topological Properties
Globularity: 0.209039	Sterimol/B1: 3.00115	Sterimol/B2: 3.39888	Sterimol/B3: 4.68134
Sterimol/B4: 6.83536	Sterimol/L: 12.4438

Surface and Volume Properties
Accessible surface: 496.763	Positive charged surface: 302.174	Negative charged surface: 194.589	Volume: 261.875
Hydrophobic surface: 246.748	Hydrophilic surface: 250.015

Pharmacophoric Properties
Hydrogen bond donors: 4	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.