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ENAMINE-ZINC03389145

 MMsINC code: MMs01412558
Type: Neutral
Formula: C13H12N4OS3
SMILES:   s1c(nnc1SCC=1NC(=O)c2c3CCCc3sc2N=1)C
InChI:   InChI=1/C13H12N4OS3/c1-6-16-17-13(20-6)19-5-9-14-11(18)10-7-3-2-4-8(7)21-12(10)15-9/h2-5H2,1H3,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.464 g/mol  logS: -5.47629  SlogP: 2.96236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103924  Sterimol/B1: 2.63955  Sterimol/B2: 2.87054  Sterimol/B3: 3.9625
  Sterimol/B4: 4.84208  Sterimol/L: 18.8178 
 
 Surface and Volume Properties
  Accessible surface: 549.413  Positive charged surface: 299.26  Negative charged surface: 250.153  Volume: 279.125
  Hydrophobic surface: 389.598  Hydrophilic surface: 159.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.