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NCID-ZINC04557084

 MMsINC code: MMs02391284
Type: Neutral
Formula: C10H13N5O4S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.311 g/mol  logS: -1.91894  SlogP: -2.185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696183  Sterimol/B1: 3.32726  Sterimol/B2: 3.49049  Sterimol/B3: 3.70637
  Sterimol/B4: 5.75433  Sterimol/L: 13.4858 
 
 Surface and Volume Properties
  Accessible surface: 475.689  Positive charged surface: 314.795  Negative charged surface: 160.894  Volume: 240.875
  Hydrophobic surface: 134.398  Hydrophilic surface: 341.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.