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NCID-ZINC04705716

 MMsINC code: MMs02394353
Type: Neutral
Formula: C16H18N6O4S
SMILES:   S(Cc1ncccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C16H18N6O4S/c17-16-20-13-10(14(21-16)27-6-8-3-1-2-4-18-8)19-7-22(13)15-12(25)11(24)9(5-23)26-15/h1-4,7,9,11-12,15,23-25H,5-6H2,(H2,17,20,21)/t9-,11+,12+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=87.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.424 g/mol  logS: -3.2485  SlogP: 0.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505251  Sterimol/B1: 2.83571  Sterimol/B2: 2.90923  Sterimol/B3: 4.83231
  Sterimol/B4: 6.87324  Sterimol/L: 19.3551 
 
 Surface and Volume Properties
  Accessible surface: 643.153  Positive charged surface: 466.438  Negative charged surface: 176.715  Volume: 334.25
  Hydrophobic surface: 338.137  Hydrophilic surface: 305.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02394354
NCID-ZINC04705716