MMsINC Database Search


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MMsINC code: MMs02538390

Type: Neutral
Formula: C₁₃H₁₇N₃O₃S

SMILES:

S=C1N=C(NCCOC)c2cc(OC)c(OC)cc2N1

InChI:

InChI=1/C13H17N3O3S/c1-17-5-4-14-12-8-6-10(18-2)11(19-3)7-9(8)15-13(20)16-12/h6-7H,4-5H2,1-3H3,(H2,14,15,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3214 kcal/mol

Physical Properties
Molecular Weight: 295.363 g/mol	logS: -3.51103	SlogP: 1.3968	Reactive groups: 0

Topological Properties
Globularity: 0.0275953	Sterimol/B1: 2.41565	Sterimol/B2: 3.50954	Sterimol/B3: 4.77147
Sterimol/B4: 8.64468	Sterimol/L: 15.6589

Surface and Volume Properties
Accessible surface: 553.082	Positive charged surface: 423.252	Negative charged surface: 129.83	Volume: 271.625
Hydrophobic surface: 397.035	Hydrophilic surface: 156.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.