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NCID-ZINC05707002

 MMsINC code: MMs02487838
Type: Neutral
Formula: C16H13N7O7S
SMILES:   S(c1c2nonc2c([N+](=O)[O-])cc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C16H13N7O7S/c24-3-7-12(25)13(26)16(29-7)22-5-19-11-14(22)17-4-18-15(11)31-8-2-1-6(23(27)28)9-10(8)21-30-20-9/h1-2,4-5,7,12-13,16,24-26H,3H2/t7-,12+,13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=177.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.388 g/mol  logS: -5.33194  SlogP: 0.1289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422335  Sterimol/B1: 2.87826  Sterimol/B2: 3.35479  Sterimol/B3: 4.33793
  Sterimol/B4: 5.59013  Sterimol/L: 18.9912 
 
 Surface and Volume Properties
  Accessible surface: 629.379  Positive charged surface: 371.828  Negative charged surface: 257.551  Volume: 344
  Hydrophobic surface: 224.609  Hydrophilic surface: 404.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.