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NCID-ZINC05411002

 MMsINC code: MMs02460104
Type: Neutral
Formula: C10H12N4O4S
SMILES:   S=C1NC=Nc2n(ncc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12N4O4S/c15-2-5-6(16)7(17)10(18-5)14-8-4(1-13-14)9(19)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,19)/t5-,6+,7-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=86.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.296 g/mol  logS: -1.54691  SlogP: -1.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11231  Sterimol/B1: 2.35896  Sterimol/B2: 2.45531  Sterimol/B3: 4.63676
  Sterimol/B4: 6.17807  Sterimol/L: 14.039 
 
 Surface and Volume Properties
  Accessible surface: 479.018  Positive charged surface: 310.714  Negative charged surface: 168.305  Volume: 232.375
  Hydrophobic surface: 173.271  Hydrophilic surface: 305.747
 
 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


MMs02460105
NCID-ZINC05411002