MMsINC Database Search


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MMsINC code: MMs02682636

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S=C1N=C(NCc2ccccc2)c2cc(OC)c(OC)cc2N1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3396 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -5.13629	SlogP: 3.217	Reactive groups: 0

Topological Properties
Globularity: 0.0502625	Sterimol/B1: 2.56617	Sterimol/B2: 3.611	Sterimol/B3: 3.62442
Sterimol/B4: 10.8689	Sterimol/L: 16.5375

Surface and Volume Properties
Accessible surface: 596.557	Positive charged surface: 386.039	Negative charged surface: 210.518	Volume: 307.75
Hydrophobic surface: 449.044	Hydrophilic surface: 147.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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.