MMsINC Database Search


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MMsINC code: MMs02047030

Type: Neutral
Formula: C₁₈H₁₃N₅OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1nnc(cc1)-c1ncccc1)cccc2

InChI:

InChI=1/C18H13N5OS2/c24-16(21-18-20-14-6-1-2-7-15(14)26-18)11-25-17-9-8-13(22-23-17)12-5-3-4-10-19-12/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)=87.0308 kcal/mol

Physical Properties
Molecular Weight: 379.468 g/mol	logS: -5.84134	SlogP: 3.8791	Reactive groups: 0

Topological Properties
Globularity: 0.00108148	Sterimol/B1: 2.37396	Sterimol/B2: 2.37515	Sterimol/B3: 3.47042
Sterimol/B4: 5.81693	Sterimol/L: 22.5066

Surface and Volume Properties
Accessible surface: 636.526	Positive charged surface: 345.017	Negative charged surface: 291.509	Volume: 334.5
Hydrophobic surface: 467.094	Hydrophilic surface: 169.432

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.