MMsINC Database Search


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MMsINC code: MMs00659123

Type: Neutral
Formula: C₁₈H₁₇N₅OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1C)-c1ccccc1OC

InChI:

InChI=1/C18H17N5OS/c1-23-17(12-7-3-6-10-15(12)24-2)21-22-18(23)25-11-16-19-13-8-4-5-9-14(13)20-16/h3-10H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7305 kcal/mol

Physical Properties
Molecular Weight: 351.434 g/mol	logS: -6.25599	SlogP: 4.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0308579	Sterimol/B1: 2.13609	Sterimol/B2: 2.70968	Sterimol/B3: 4.55168
Sterimol/B4: 7.19335	Sterimol/L: 19.7853

Surface and Volume Properties
Accessible surface: 617.302	Positive charged surface: 394.136	Negative charged surface: 223.166	Volume: 327
Hydrophobic surface: 492.569	Hydrophilic surface: 124.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.