MMsINC Database Search


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MMsINC code: MMs00102818

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S=C1NC(=NCN1c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H17N3O2S/c1-21-14-7-3-12(4-8-14)16-18-11-20(17(23)19-16)13-5-9-15(22-2)10-6-13/h3-10H,11H2,1-2H3,(H,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9562 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.99918	SlogP: 2.8026	Reactive groups: 0

Topological Properties
Globularity: 0.0346334	Sterimol/B1: 3.16335	Sterimol/B2: 3.95606	Sterimol/B3: 4.19156
Sterimol/B4: 4.8667	Sterimol/L: 20.3634

Surface and Volume Properties
Accessible surface: 575.046	Positive charged surface: 378.533	Negative charged surface: 196.514	Volume: 309.375
Hydrophobic surface: 453.716	Hydrophilic surface: 121.33

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.