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ENAMINE-ZINC06881234

 MMsINC code: MMs01709448
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cc(nc1CC(=O)Nc1cc(ccc1C)C)CSc1[nH]ncn1
InChI:   InChI=1/C16H17N5OS2/c1-10-3-4-11(2)13(5-10)20-14(22)6-15-19-12(7-23-15)8-24-16-17-9-18-21-16/h3-5,7,9H,6,8H2,1-2H3,(H,20,22)(H,17,18,21)

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Potential Energy
Epot(MMFF94)=72.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -4.89464  SlogP: 3.61791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798514  Sterimol/B1: 1.9963  Sterimol/B2: 4.38871  Sterimol/B3: 5.2553
  Sterimol/B4: 7.70179  Sterimol/L: 18.3437 
 
 Surface and Volume Properties
  Accessible surface: 633.365  Positive charged surface: 381.623  Negative charged surface: 251.742  Volume: 323.75
  Hydrophobic surface: 433.177  Hydrophilic surface: 200.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.