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ENAMINE-ZINC03516831

 MMsINC code: MMs01486582
Type: Neutral
Formula: C12H13ClN6O2S
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)NC(=O)NC)n1N
InChI:   InChI=1/C12H13ClN6O2S/c1-15-11(21)16-9(20)6-22-12-18-17-10(19(12)14)7-4-2-3-5-8(7)13/h2-5H,6,14H2,1H3,(H2,15,16,20,21)

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Potential Energy
Epot(MMFF94)=46.5234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.795 g/mol  logS: -5.4075  SlogP: 0.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133048  Sterimol/B1: 2.70161  Sterimol/B2: 3.02066  Sterimol/B3: 3.97914
  Sterimol/B4: 4.77185  Sterimol/L: 19.9692 
 
 Surface and Volume Properties
  Accessible surface: 563.585  Positive charged surface: 324.337  Negative charged surface: 239.248  Volume: 285.125
  Hydrophobic surface: 329.86  Hydrophilic surface: 233.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.