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PUBCHEM-ZINC06557835

 MMsINC code: MMs03795693
Type: Neutral
Formula: C15H22N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)CCN1CCOCC1
InChI:   InChI=1/C15H22N4O3S/c20-13(17-15-16-3-10-23-15)11-19(14(21)12-1-2-12)5-4-18-6-8-22-9-7-18/h3,10,12H,1-2,4-9,11H2,(H,16,17,20)

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Potential Energy
Epot(MMFF94)=86.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.432 g/mol  logS: -1.62315  SlogP: 0.6524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751602  Sterimol/B1: 2.52964  Sterimol/B2: 2.68319  Sterimol/B3: 4.70126
  Sterimol/B4: 9.23819  Sterimol/L: 16.4874 
 
 Surface and Volume Properties
  Accessible surface: 601.544  Positive charged surface: 434.004  Negative charged surface: 167.54  Volume: 318.25
  Hydrophobic surface: 471.665  Hydrophilic surface: 129.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03795694
PUBCHEM-ZINC06557835