MMsINC Database Search


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MMsINC code: MMs00609017

Type: Neutral
Formula: C₁₄H₁₁N₃OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1ncccc1)cccc2

InChI:

InChI=1/C14H11N3OS2/c18-12(9-19-13-7-3-4-8-15-13)17-14-16-10-5-1-2-6-11(10)20-14/h1-8H,9H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3356 kcal/mol

Physical Properties
Molecular Weight: 301.394 g/mol	logS: -4.74268	SlogP: 3.4221	Reactive groups: 0

Topological Properties
Globularity: 0.0020231	Sterimol/B1: 2.37442	Sterimol/B2: 2.37468	Sterimol/B3: 3.30201
Sterimol/B4: 4.62049	Sterimol/L: 18.4821

Surface and Volume Properties
Accessible surface: 533.723	Positive charged surface: 299.965	Negative charged surface: 233.758	Volume: 265.375
Hydrophobic surface: 404.318	Hydrophilic surface: 129.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.