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NCID-ZINC05004672

 MMsINC code: MMs02426891
Type: Neutral
Formula: C12H12N4O4S
SMILES:   S=C1NC=Nc2n(cc(c12)C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H12N4O4S/c13-1-5-2-16(10-7(5)11(21)15-4-14-10)12-9(19)8(18)6(3-17)20-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,21)/t6-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=101.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.318 g/mol  logS: -1.90502  SlogP: -0.994716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668639  Sterimol/B1: 3.00545  Sterimol/B2: 3.61857  Sterimol/B3: 4.84146
  Sterimol/B4: 6.18389  Sterimol/L: 13.3283 
 
 Surface and Volume Properties
  Accessible surface: 488.63  Positive charged surface: 294.476  Negative charged surface: 194.154  Volume: 255.125
  Hydrophobic surface: 130.903  Hydrophilic surface: 357.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02426892
NCID-ZINC05004672