MMsINC Database Search


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MMsINC code: MMs02865202

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(C)c1cc(Nc2ncnc3c2cc(OC)c(OC)c3)ccc1

InChI:

InChI=1/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0979 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -5.18816	SlogP: 4.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0232077	Sterimol/B1: 2.32931	Sterimol/B2: 2.64712	Sterimol/B3: 3.42165
Sterimol/B4: 8.225	Sterimol/L: 17.6167

Surface and Volume Properties
Accessible surface: 577.615	Positive charged surface: 392.119	Negative charged surface: 179.551	Volume: 304.375
Hydrophobic surface: 446.383	Hydrophilic surface: 131.232

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.