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ENAMINE-ZINC03532848

 MMsINC code: MMs01494622
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cc(nc1CC(=O)Nc1ccccc1C)CSc1nncn1C
InChI:   InChI=1/C16H17N5OS2/c1-11-5-3-4-6-13(11)19-14(22)7-15-18-12(8-23-15)9-24-16-20-17-10-21(16)2/h3-6,8,10H,7,9H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=65.5971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -4.31473  SlogP: 3.67909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634775  Sterimol/B1: 1.969  Sterimol/B2: 3.86549  Sterimol/B3: 5.32769
  Sterimol/B4: 6.82363  Sterimol/L: 18.8492 
 
 Surface and Volume Properties
  Accessible surface: 631.052  Positive charged surface: 385.946  Negative charged surface: 245.107  Volume: 326.25
  Hydrophobic surface: 508.782  Hydrophilic surface: 122.27
 
 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.