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ENAMINE-ZINC03522044

 MMsINC code: MMs01489642
Type: Neutral
Formula: C14H19N5O2S2
SMILES:   s1cccc1-c1nnc(SC(C(=O)NC(=O)NCC)C)n1CC
InChI:   InChI=1/C14H19N5O2S2/c1-4-15-13(21)16-12(20)9(3)23-14-18-17-11(19(14)5-2)10-7-6-8-22-10/h6-9H,4-5H2,1-3H3,(H2,15,16,20,21)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.471 g/mol  logS: -5.19147  SlogP: 2.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264627  Sterimol/B1: 2.37724  Sterimol/B2: 3.66308  Sterimol/B3: 4.32983
  Sterimol/B4: 5.83191  Sterimol/L: 20.8514 
 
 Surface and Volume Properties
  Accessible surface: 611.353  Positive charged surface: 368.574  Negative charged surface: 242.779  Volume: 317.625
  Hydrophobic surface: 397.912  Hydrophilic surface: 213.441
 
 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.