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ENAMINE-ZINC02342718

 MMsINC code: MMs01250121
Type: Neutral
Formula: C13H12N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnnn1C)-c1ccccc1
InChI:   InChI=1/C13H12N6OS2/c1-19-13(16-17-18-19)22-8-11(20)15-12-14-10(7-21-12)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.412 g/mol  logS: -4.71559  SlogP: 2.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00338909  Sterimol/B1: 2.37302  Sterimol/B2: 2.51264  Sterimol/B3: 3.11958
  Sterimol/B4: 5.31331  Sterimol/L: 19.5211 
 
 Surface and Volume Properties
  Accessible surface: 564.361  Positive charged surface: 291.744  Negative charged surface: 237.717  Volume: 283.5
  Hydrophobic surface: 414.296  Hydrophilic surface: 150.065
 
 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.