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NCID-ZINC05411006

 MMsINC code: MMs02460106
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)=94.0619 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: 0.109413  Sterimol/B1: 2.60431  Sterimol/B2: 2.78687  Sterimol/B3: 4.01707
  Sterimol/B4: 5.77198  Sterimol/L: 13.0318 
 
 Surface and Volume Properties
  Accessible surface: 468.298  Positive charged surface: 312.316  Negative charged surface: 155.982  Volume: 232
  Hydrophobic surface: 169.339  Hydrophilic surface: 298.959
 
 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


MMs02460107
NCID-ZINC05411006