MMsINC Database Search


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MMsINC code: MMs02109007

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

s1cccc1CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C15H15N3O2S/c1-19-13-6-11-12(7-14(13)20-2)17-9-18-15(11)16-8-10-4-3-5-21-10/h3-7,9H,8H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1135 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -3.91747	SlogP: 3.587	Reactive groups: 0

Topological Properties
Globularity: 0.0333621	Sterimol/B1: 2.5592	Sterimol/B2: 3.42852	Sterimol/B3: 3.7812
Sterimol/B4: 9.33826	Sterimol/L: 16.1646

Surface and Volume Properties
Accessible surface: 547.098	Positive charged surface: 373.796	Negative charged surface: 167.051	Volume: 277.125
Hydrophobic surface: 448.656	Hydrophilic surface: 98.442

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.