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NCID-ZINC01648889

 MMsINC code: MMs02288928
Type: Neutral
Formula: C12H15N3O4S2
SMILES:   s1nc(c2ncnc(SCC)c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N3O4S2/c1-2-20-12-11-7(13-4-14-12)6(15-21-11)10-9(18)8(17)5(3-16)19-10/h4-5,8-10,16-18H,2-3H2,1H3/t5-,8+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=80.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.401 g/mol  logS: -2.27488  SlogP: 0.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575622  Sterimol/B1: 3.62463  Sterimol/B2: 3.84482  Sterimol/B3: 4.30047
  Sterimol/B4: 4.44153  Sterimol/L: 16.5096 
 
 Surface and Volume Properties
  Accessible surface: 540.989  Positive charged surface: 411.272  Negative charged surface: 129.717  Volume: 273.75
  Hydrophobic surface: 268.933  Hydrophilic surface: 272.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.