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PUBCHEM-ZINC06557836

 MMsINC code: MMs03795695
Type: Neutral
Formula: C10H15N3O2S
SMILES:   s1ccnc1NC(=O)CNCC1OCCC1
InChI:   InChI=1/C10H15N3O2S/c14-9(13-10-12-3-5-16-10)7-11-6-8-2-1-4-15-8/h3,5,8,11H,1-2,4,6-7H2,(H,12,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=54.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -1.5203  SlogP: 0.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270057  Sterimol/B1: 2.51567  Sterimol/B2: 2.69384  Sterimol/B3: 3.13574
  Sterimol/B4: 4.84915  Sterimol/L: 16.6578 
 
 Surface and Volume Properties
  Accessible surface: 482.759  Positive charged surface: 344.73  Negative charged surface: 138.028  Volume: 221.75
  Hydrophobic surface: 382.065  Hydrophilic surface: 100.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.