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NCID-ZINC05887003

 MMsINC code: MMs02510021
Type: Neutral
Formula: C12H17N3O4S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C=1NCCCN=1
InChI:   InChI=1/C12H17N3O4S/c16-4-7-8(17)9(18)10(19-7)12-15-6(5-20-12)11-13-2-1-3-14-11/h5,7-10,16-18H,1-4H2,(H,13,14)/t7-,8+,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=78.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -0.48818  SlogP: -0.8675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079328  Sterimol/B1: 2.40608  Sterimol/B2: 2.56342  Sterimol/B3: 5.20839
  Sterimol/B4: 5.71924  Sterimol/L: 15.1647 
 
 Surface and Volume Properties
  Accessible surface: 515.831  Positive charged surface: 382.994  Negative charged surface: 132.837  Volume: 259.5
  Hydrophobic surface: 324.031  Hydrophilic surface: 191.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.