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PUBCHEM-ZINC06865156

 MMsINC code: MMs03883279
Type: Neutral
Formula: C17H26N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)CCN1CCOCC1
InChI:   InChI=1/C17H26N4O3S/c22-15(19-17-18-5-12-25-17)13-21(16(23)14-3-1-2-4-14)7-6-20-8-10-24-11-9-20/h5,12,14H,1-4,6-11,13H2,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=96.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.486 g/mol  logS: -2.65359  SlogP: 1.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699035  Sterimol/B1: 2.5314  Sterimol/B2: 2.94446  Sterimol/B3: 4.69909
  Sterimol/B4: 9.76051  Sterimol/L: 15.6515 
 
 Surface and Volume Properties
  Accessible surface: 633.595  Positive charged surface: 478.471  Negative charged surface: 155.124  Volume: 345.125
  Hydrophobic surface: 543.923  Hydrophilic surface: 89.672
 
 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


MMs03883280
PUBCHEM-ZINC06865156