MMsINC Database Search


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MMsINC code: MMs01770659

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S

SMILES:

Sc1nnc(n1\N=C\c1cccnc1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H17N5O3S/c1-23-13-7-12(8-14(24-2)15(13)25-3)16-20-21-17(26)22(16)19-10-11-5-4-6-18-9-11/h4-10H,1-3H3,(H,21,26)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.621 kcal/mol

Physical Properties
Molecular Weight: 371.421 g/mol	logS: -5.08291	SlogP: 2.5368	Reactive groups: 0

Topological Properties
Globularity: 0.112114	Sterimol/B1: 3.50367	Sterimol/B2: 4.59583	Sterimol/B3: 6.14928
Sterimol/B4: 6.65651	Sterimol/L: 15.3091

Surface and Volume Properties
Accessible surface: 610.563	Positive charged surface: 422.685	Negative charged surface: 187.878	Volume: 338.5
Hydrophobic surface: 460.77	Hydrophilic surface: 149.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.