MMsINC Database Search


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MMsINC code: MMs00065892

Type: Neutral
Formula: C₁₃H₁₃N₃OS₂

SMILES:

S(C)c1ccccc1NC(=O)CSc1ncccn1

InChI:

InChI=1/C13H13N3OS2/c1-18-11-6-3-2-5-10(11)16-12(17)9-19-13-14-7-4-8-15-13/h2-8H,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.767 kcal/mol

Physical Properties
Molecular Weight: 291.399 g/mol	logS: -4.92871	SlogP: 2.9293	Reactive groups: 0

Topological Properties
Globularity: 0.01133	Sterimol/B1: 2.49119	Sterimol/B2: 2.57159	Sterimol/B3: 2.79942
Sterimol/B4: 7.65394	Sterimol/L: 16.1978

Surface and Volume Properties
Accessible surface: 526.279	Positive charged surface: 314.53	Negative charged surface: 211.75	Volume: 262
Hydrophobic surface: 389.943	Hydrophilic surface: 136.336

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.