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CHEMBRIDGE-ZINC02369474

 MMsINC code: MMs00708424
Type: Neutral
Formula: C13H16N4O3S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCC(OCC)=O)n1C
InChI:   InChI=1/C13H16N4O3S2/c1-3-20-11(19)7-14-10(18)8-22-13-16-15-12(17(13)2)9-5-4-6-21-9/h4-6H,3,7-8H2,1-2H3,(H,14,18)

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Potential Energy
Epot(MMFF94)=50.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.428 g/mol  logS: -4.71669  SlogP: 1.6742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00670748  Sterimol/B1: 2.44932  Sterimol/B2: 2.56053  Sterimol/B3: 3.84925
  Sterimol/B4: 4.45678  Sterimol/L: 22.0564 
 
 Surface and Volume Properties
  Accessible surface: 602.447  Positive charged surface: 369.842  Negative charged surface: 232.605  Volume: 299.375
  Hydrophobic surface: 407.737  Hydrophilic surface: 194.71
 
 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.