MMsINC Database Search


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MMsINC code: MMs00341676

Type: Neutral
Formula: C₁₈H₁₃N₅OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1ncc(nn1)-c1ccccc1)cccc2

InChI:

InChI=1/C18H13N5OS2/c24-16(21-18-20-13-8-4-5-9-15(13)26-18)11-25-17-19-10-14(22-23-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8143 kcal/mol

Physical Properties
Molecular Weight: 379.468 g/mol	logS: -7.1096	SlogP: 3.8791	Reactive groups: 0

Topological Properties
Globularity: 0.0010673	Sterimol/B1: 2.37392	Sterimol/B2: 2.37618	Sterimol/B3: 3.43096
Sterimol/B4: 5.1652	Sterimol/L: 22.4243

Surface and Volume Properties
Accessible surface: 632.243	Positive charged surface: 323.022	Negative charged surface: 303.686	Volume: 333.625
Hydrophobic surface: 456.969	Hydrophilic surface: 175.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.