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COMGENEX-ZINC00326858

 MMsINC code: MMs01123452
Type: Neutral
Formula: C12H17N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)C
InChI:   InChI=1/C12H17N3O3S/c1-9(16)15(7-10-3-2-5-18-10)8-11(17)14-12-13-4-6-19-12/h4,6,10H,2-3,5,7-8H2,1H3,(H,13,14,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -1.8273  SlogP: 1.1091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701943  Sterimol/B1: 2.41144  Sterimol/B2: 3.34397  Sterimol/B3: 3.42611
  Sterimol/B4: 6.8655  Sterimol/L: 15.9929 
 
 Surface and Volume Properties
  Accessible surface: 512.952  Positive charged surface: 352.769  Negative charged surface: 160.183  Volume: 257.375
  Hydrophobic surface: 410.079  Hydrophilic surface: 102.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.