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PUBCHEM-ZINC05818821

 MMsINC code: MMs03398002
Type: Neutral
Formula: C14H20N4O2S
SMILES:   S=C(NC1CCCCC1)N1Cc2[nH]cnc2CC1C(O)=O
InChI:   InChI=1/C14H20N4O2S/c19-13(20)12-6-10-11(16-8-15-10)7-18(12)14(21)17-9-4-2-1-3-5-9/h8-9,12H,1-7H2,(H,15,16)(H,17,21)(H,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=148.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.406 g/mol  logS: -3.28073  SlogP: 1.69457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112911  Sterimol/B1: 2.27067  Sterimol/B2: 3.35113  Sterimol/B3: 4.43225
  Sterimol/B4: 8.08125  Sterimol/L: 14.2448 
 
 Surface and Volume Properties
  Accessible surface: 516.603  Positive charged surface: 393.375  Negative charged surface: 123.228  Volume: 279.375
  Hydrophobic surface: 354.264  Hydrophilic surface: 162.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03398003
PUBCHEM-ZINC05818821