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NCID-ZINC04522617

 MMsINC code: MMs02389286
Type: Neutral
Formula: C12H17N5O3S
SMILES:   S(CC)C1C(O)C(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C12H17N5O3S/c1-2-21-9-8(19)6(3-18)20-12(9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.366 g/mol  logS: -2.48431  SlogP: -0.1237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180505  Sterimol/B1: 2.43484  Sterimol/B2: 2.74106  Sterimol/B3: 5.40477
  Sterimol/B4: 8.95268  Sterimol/L: 13.7677 
 
 Surface and Volume Properties
  Accessible surface: 526.851  Positive charged surface: 404.481  Negative charged surface: 122.371  Volume: 273
  Hydrophobic surface: 238.02  Hydrophilic surface: 288.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.