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ENAMINE-ZINC04516505

 MMsINC code: MMs01545275
Type: Neutral
Formula: C13H17N5O2S2
SMILES:   s1cccc1-c1nnc(SC(C(=O)NC(=O)NC)C)n1CC
InChI:   InChI=1/C13H17N5O2S2/c1-4-18-10(9-6-5-7-21-9)16-17-13(18)22-8(2)11(19)15-12(20)14-3/h5-8H,4H2,1-3H3,(H2,14,15,19,20)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=30.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.444 g/mol  logS: -4.86426  SlogP: 2.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326045  Sterimol/B1: 2.4797  Sterimol/B2: 3.31629  Sterimol/B3: 3.5036
  Sterimol/B4: 6.95678  Sterimol/L: 19.5045 
 
 Surface and Volume Properties
  Accessible surface: 572.905  Positive charged surface: 352.218  Negative charged surface: 220.687  Volume: 299.25
  Hydrophobic surface: 377.119  Hydrophilic surface: 195.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.