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ENAMINE-ZINC05429947

 MMsINC code: MMs01612364
Type: Neutral
Formula: C16H19N5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nncn1C(C)C)c(cc(c2)C)C
InChI:   InChI=1/C16H19N5OS2/c1-9(2)21-8-17-20-16(21)23-7-13(22)18-15-19-14-11(4)5-10(3)6-12(14)24-15/h5-6,8-9H,7H2,1-4H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=51.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.494 g/mol  logS: -6.07262  SlogP: 3.91184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169836  Sterimol/B1: 2.39982  Sterimol/B2: 3.61774  Sterimol/B3: 3.63009
  Sterimol/B4: 6.72898  Sterimol/L: 19.2716 
 
 Surface and Volume Properties
  Accessible surface: 632.555  Positive charged surface: 380.54  Negative charged surface: 252.015  Volume: 332.625
  Hydrophobic surface: 440.557  Hydrophilic surface: 191.998
 
 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.